Summary

IMPPAT Phytochemical identifier: IMPHY003704

Phytochemical name: Isocalamendiol

Synonymous chemical names:
iso-calamendiol, isocalamendiol

External chemical identifiers:
CID:12302240, ChEMBL:CHEMBL1165504, ZINC:ZINC000014918650, MolPort-035-706-210

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)O)C(C)C

InChI:
InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1

InChIKey:
AHNGXHRYFGQWSL-BYNSBNAKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 3.264

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Chemical structure download