Summary

IMPPAT Phytochemical identifier: IMPHY011435

Phytochemical name: Isorosmanol

Synonymous chemical names:
isorosmanol

External chemical identifiers:
CID:13820511, ChEMBL:CHEMBL494659, ChEBI:175403, ZINC:ZINC000031157838, SureChEMBL:SCHEMBL13294492

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Chemical structure information

SMILES:
O[C@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O

InChI:
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1

InChIKey:
UXVPWKDITRJELA-CLWJZODNSA-N

DeepSMILES:
O[C@H][C@@H]OC=O)[C@][C@@H]6CC)C)CCC6)))))cc6ccCC)C))cc6O))O

Functional groups:
CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3CCCCC13c1ccccc12

Scaffold Graph/Node level:
OC1OC2CC3CCCCC31C1CCCCC21

Scaffold Graph level:
CC1CC2CC3CCCCC13C1CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.714

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Chemical structure download