Summary

IMPPAT Phytochemical identifier: IMPHY000835

Phytochemical name: Neridienone B

Synonymous chemical names:
neridienone b

External chemical identifiers:
CID:44418781, ChEMBL:CHEMBL219812, ZINC:ZINC000040576706, MolPort-035-706-289

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Chemical structure information

SMILES:
OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)O

InChI:
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1

InChIKey:
NCBLKWGLSQARQJ-BJSXQCTJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3C4CCCC4C(=O)CC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4C(O)CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4C(C)CC23)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: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.985

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Chemical structure download