Summary

IMPPAT Phytochemical identifier: IMPHY002507

Phytochemical name: Malabaricanediol

Synonymous chemical names:
malabaricanediol

External chemical identifiers:
CID:101596920

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Chemical structure information

SMILES:
CC(CCC[C@@](CCCC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)(O)C)C

InChI:
InChI=1S/C30H56O2/c1-21(2)11-9-17-28(6,32)18-10-12-22(3)23-13-14-25-29(23,7)19-15-24-27(4,5)26(31)16-20-30(24,25)8/h21-26,31-32H,9-20H2,1-8H3/t22?,23-,24-,25-,26-,28-,29-,30-/m0/s1

InChIKey:
CEPVZBZZNRRGQU-XPYKDVDPSA-N

DeepSMILES:
CCCCC[C@@]CCCC[C@@H]CC[C@H][C@@]5C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))O)C)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids, Malabaricane triterpenoids

NP-Likeness score: 2.281

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Chemical structure download