3D structure for (1S)-1-C-{(2R)-6-[(2R)-2-Butanyl]-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl}-5-deoxy-1-O-methyl-D-xylulose (DB04240)

5288133
  -OEChem-10051720313D

61 63  0     1  0  0  0  0  0999 V2000
   -3.9139    1.1028    1.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    3.3556   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    2.4154   -1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -1.5514    1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -2.6394   -0.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    1.4036   -1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2255   -0.6152   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.7413    0.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4933   -0.1321    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    2.1899    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    0.6421    0.4487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0450   -0.0003    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    1.1677   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.3155   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.0540    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -0.7908    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    1.2700   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.2096   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.9673    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496   -1.2570   -0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0541    0.2950   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.7657   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705   -0.6840   -0.5865 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0884   -2.0253    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352   -0.4764   -1.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4384   -1.9242    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282   -0.8163    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2456    1.0748    2.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -1.7451   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -0.9753   -2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.2365    1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076    0.3795   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.1371    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.1848    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    2.7921   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    2.6264    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    1.2951   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.9573    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.1556   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    0.2817   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.9403    1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    0.5900   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -2.7637    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642   -0.7135    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2485   -1.8115    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419    1.5541    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    0.0623    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584    1.6466    3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -1.6626   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986   -1.6082   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -2.7648   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    2.2466   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9349   -0.3712   -2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -0.9185   -3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890   -2.0076   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -2.7277   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    1.1184   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231    0.1580    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    1.2457    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.1090    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0211   -0.0915   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 52  1  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 56  1  0  0  0  0
  6 21  1  0  0  0  0
  6 57  1  0  0  0  0
  7 25  1  0  0  0  0
  7 61  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 30  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 31  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](C)C1=C(O)C2=C(O)C3=C(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1

> <INCHI_KEY>
XGORHSPGULYMCV-HHYQQTLHSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.4908

> <EXACT_MASS>
430.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11289598283122466

> <JCHEM_AVERAGE_POLARIZABILITY>
46.148271130479976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7152156836666665

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.800281995104232

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.902556306958564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0884256024141736

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
116.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 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 (1S)-1-C-{(2R)-6-[(2R)-2-Butanyl]-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl}-5-deoxy-1-O-methyl-D-xylulose (DB04240)

Structure for (1S)-1-C-{(2R)-6-[(2R)-2-Butanyl]-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl}-5-deoxy-1-O-methyl-D-xylulose (DB04240)