3D structure for (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL (DB07567)

4369568
  -OEChem-10051721053D

64 68  0     1  0  0  0  0  0999 V2000
    2.4534   -1.1953    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -2.3453   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    0.1188    1.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    4.6979    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -0.4261    0.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.0144   -1.3775 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7061    0.1946   -1.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8627   -1.2457   -0.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4361   -0.2023   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    1.2786   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.6283   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.8737    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -1.5407   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864    0.9461    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185   -0.4512    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4897    1.7776    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6934    0.8582    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    0.1279   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -1.4061   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.8964   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.7913    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.1961    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -2.3288   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -1.0218    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -1.3565    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.2077    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -0.8695    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -2.0812   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -2.5993   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.2923    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    3.0491   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.9440    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    3.5729   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.1824   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.2510   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -2.1205   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7249   -0.3482   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -0.4574   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.7035   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4188    1.2130    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0518    1.1390   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1524   -0.4609   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6786   -1.3139    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4098    2.0787    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5792    2.6864    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246    1.2806   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1945    0.7082    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.6588   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -2.4153    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -1.2522   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.5004   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    1.3490    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -1.7026    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -2.7355   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.4168    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.3620    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -1.5579    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -1.1281    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -3.2134   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.8950    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    3.5293   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    3.3490    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    0.5731    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    4.9977   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 63  1  0  0  0  0
  4 33  1  0  0  0  0
  4 64  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 26  2  0  0  0  0
 18 48  1  0  0  0  0
 19 25  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 31  1  0  0  0  0
 20 51  1  0  0  0  0
 21 32  2  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 30  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XPVKGTWRXBSJKO-LHXLBICKSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1

> <INCHI_KEY>
XPVKGTWRXBSJKO-LHXLBICKSA-N

> <FORMULA>
C28H31NO4

> <MOLECULAR_WEIGHT>
445.55

> <EXACT_MASS>
445.225308485

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9849978908169619

> <JCHEM_AVERAGE_POLARIZABILITY>
49.86756976366041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.169172443091484

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.364547970275895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.783816096173526

> <JCHEM_PKA_STRONGEST_BASIC>
8.901761392630677

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
129.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL (DB07567)

Structure for (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL (DB07567)