Summary

IMPPAT Phytochemical identifier: IMPHY015342

Phytochemical name: 3-Methoxy-D-homoestra-1,3,5(10),15-tetren-17a-one

Synonymous chemical names:
3-methoxy-d-homoestra-1,3,5(10),15-tetren-17a-one

External chemical identifiers:
CID:102116911

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Chemical structure information

SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C=CCC2=O)C

InChI:
InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h3-4,7,9,12,16-18H,5-6,8,10-11H2,1-2H3/t16-,17-,18+,20+/m1/s1

InChIKey:
PRAPLAVCWXQYIH-XSYGEPLQSA-N

DeepSMILES:
COcccccc6)CC[C@@H][C@@H]6CC[C@][C@H]6C=CCC6=O))))))C

Functional groups:
CC(C)=O, CC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CC2C1CCC1c3ccccc3CCC12

Scaffold Graph/Node level:
OC1CCCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph level:
CC1CCCC2C1CCC1C3CCCCC3CCC21

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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: Estrane steroids

NP-Likeness score: 1.829

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Chemical structure download