Summary

IMPPAT Phytochemical identifier: IMPHY009079

Phytochemical name: Vespertilin

Synonymous chemical names:
vespertilin

External chemical identifiers:
CID:182121, ZINC:ZINC000006067109

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)C(=O)O3)C)C1)C

InChI:
InChI=1S/C22H32O3/c1-12-19-18(25-20(12)24)11-17-15-5-4-13-10-14(23)6-8-21(13,2)16(15)7-9-22(17,19)3/h4,12,14-19,23H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18-,19-,21-,22-/m0/s1

InChIKey:
NROZBIHZZUIGDJ-VEVNUCLGSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)C=O)O5)))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3C2CCC2C4CCCCC4=CCC23)O1

Scaffold Graph/Node level:
OC1CC2C(CC3C2CCC2C4CCCCC4CCC23)O1

Scaffold Graph level:
CC1CC2CC3C(CCC4C5CCCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.181

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Chemical structure download