Summary

IMPPAT Phytochemical identifier: IMPHY010989

Phytochemical name: (1R,2S,4S,5R,10R,11S)-5-hydroxy-16-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-7,14(19),15,17-tet

Synonymous chemical names:
nic-1, nicandrenone

External chemical identifiers:
CID:11305849, ZINC:ZINC000044404823, SureChEMBL:SCHEMBL17241083

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Chemical structure information

SMILES:
C[C@H]([C@@H]1O[C@@H](O)[C@@]2([C@@](C1)(C)O2)C)c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O

InChI:
InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18-,19+,21-,22-,23-,24+,25-,26-,27+,28-/m0/s1

InChIKey:
PWHVEHULNLETOV-MVFMJHTJSA-N

DeepSMILES:
C[C@H][C@@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C)))))cccccc6)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O

Functional groups:
CC=CC(C)=O, CO, C[C@H]1O[C@H]1C, C[C@]12CCO[C@@H](O)[C@@]1(C)O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2C3OC3C3c4ccc(CC5CC6OC6CO5)cc4CCC3C12

Scaffold Graph/Node level:
OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)CC4CCC3C12

Scaffold Graph level:
CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)CC4CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.195

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Chemical structure download