Summary

IMPPAT Phytochemical identifier: IMPHY002156

Phytochemical name: Norholadiene

Synonymous chemical names:
norholadiene

External chemical identifiers:
CID:101672255, ZINC:ZINC000153384627

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Chemical structure information

SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](NC2)C)C

InChI:
InChI=1S/C21H29NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h7,9,11,13,16-19,22H,3-6,8,10,12H2,1-2H3/t13-,16+,17+,18-,19-,20-,21-/m0/s1

InChIKey:
RYMSXDCZDKINTN-BDOTYWONSA-N

DeepSMILES:
O=CC=C[C@]C=C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C))))))))))))))C

Functional groups:
CC1=CC(=O)C=CC1, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC24CCCC2CCC34)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: Oxosteroids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Androstane steroids, Steroidal alkaloids

NP-Likeness score: 2.887

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Chemical structure download