Summary

IMPPAT Phytochemical identifier: IMPHY011393

Phytochemical name: 24-Methylenecycloartanol

Synonymous chemical names:
24-me-enecycloartanol, 24-methyl-cycloartenol, 24-methylene cycloartanol, 24-methylene cycloartenol, 24-methylene-cycloartanal, 24-methylene-cycloartanol, 24-methylene-cycloartenal, 24-methylene-cycloartenol, 24-methylenecycloartanol, 24-methylenecycloartenol, 24-methylenecycloratenol, 25-methylene cycloartenol, cycloartanol, 24-methylene, cycloartanol,24-methylene, cycloartenol, 24-methylene

External chemical identifiers:
CID:94204, ChEMBL:CHEMBL376350, ChEBI:1307, ZINC:ZINC000004097817, FDASRS:FI34181G3X, SureChEMBL:SCHEMBL1653320, MolPort-028-599-901

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Chemical structure information

SMILES:
C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C

InChI:
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

InChIKey:
BDHQMRXFDYJGII-UEBIAWITSA-N

DeepSMILES:
C=CCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.267

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Chemical structure download