Summary

IMPPAT Phytochemical identifier: IMPHY000107

Phytochemical name: (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Synonymous chemical names:
20-epi-3-dehydroxy-3-oxo-5,6-dihydro-4,5-dehydroverazine

External chemical identifiers:
CID:10572798, ChEMBL:CHEMBL514438, ZINC:ZINC000039032558

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Chemical structure information

SMILES:
C[C@H]1CCC(=NC1)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C

InChI:
InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3/t17-,18+,21-,22+,23-,24-,26-,27+/m0/s1

InChIKey:
LGMIOFBBNYCMNF-FWCABEFESA-N

DeepSMILES:
C[C@H]CCC=NC6))[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C(CCC4C(CC5=NCCCC5)CCC43)C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(CC4CCCCN4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(CC4CCCCC4)CCC23)C1

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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: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.427

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Chemical structure download