3D structure for (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol (DB08500)

46937156
  -OEChem-10051721213D

46 49  0     1  0  0  0  0  0999 V2000
    2.5949   -0.8902    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    0.2657   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.6805    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    2.6784    0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    0.2980   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -3.3251   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -0.3004   -1.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.2553    0.1279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5552    1.5337    0.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4507    0.1323    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    1.5767   -0.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7187    0.2844    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2633   -0.7759   -0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8817   -0.9443   -0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7669   -0.7574   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -2.2450    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.4435   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -1.9380    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.4779   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -1.9223    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -0.7227    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    1.6774   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -0.6883    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701    1.6932   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600    0.5127    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    1.5833    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -0.3078    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.1019    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    1.7724   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    0.2583    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.8031   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.0034   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -1.0984   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -2.3795   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -2.2680    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    2.8326    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    2.5305    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    0.2867   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.3659   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280   -2.8810    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -4.1414    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.8570    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    2.6124   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230   -1.5989    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133    2.6277   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7418    0.5257    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
ZCJBDRSKHARECB-PYTCMNEWSA-N

> <FORMULA>
C18H21NO6

> <MOLECULAR_WEIGHT>
347.3624

> <EXACT_MASS>
347.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007587741525057085

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00165264751655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.5539803510000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155473188667678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074514146409074

> <JCHEM_PKA_STRONGEST_BASIC>
3.8857683891825907

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000001

> <JCHEM_REFRACTIVITY>
97.64400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 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 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol (DB08500)

Structure for (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol (DB08500)