Summary

IMPPAT Phytochemical identifier: IMPHY002357

Phytochemical name: Belamcandal

Synonymous chemical names:
28-acetoxy-14, 15-dihydro-26-hydroxy-19-methylidene-spiroirida-15,17-dienal (belamcandal), belamcandal

External chemical identifiers:
CID:101615675

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Chemical structure information

SMILES:
OCCC[C@@H]1/C(=C(/C=O)C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=C/C=C/C(=C)CCC=C(C)C)/COC(=O)C)(C)O

InChI:
InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13+,27-24+/t28-,29+,30+,31-,32-/m0/s1

InChIKey:
PCXCPWDHJKSSOL-XMQLYFRUSA-N

DeepSMILES:
OCCC[C@@H]/C=C/C=O))C))/CC[C@][C@@]6CC[C@H][C@H]5O))/C=C/C=C/C=C)CCC=CC)C)))))))))/COC=O)C)))))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2(CCCC2)C1

Scaffold Graph/Node level:
CC1CCCC2(CCCC2)C1

Scaffold Graph level:
CC1CCCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 3.649

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Chemical structure download