Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016850

Phytochemical name: Calarane

Synonymous chemical names:
calarane

External chemical identifiers:
CID:CID_6427543

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Chemical structure information

SMILES:
C[C@@H]1CCCC2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2

InChI:
InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11?,12-,13+,15+/m1/s1

InChIKey:
MKGHZTWCWRGKCY-JBMNRGHBSA-N

DeepSMILES:
C[C@@H]CCCC[C@@]6C)[C@H][C@H]C3C)C))CC6

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC12

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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: Aristolane sesquiterpenoids

NP-Likeness score: 2.548

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Chemical structure download