Summary

IMPPAT Phytochemical identifier: IMPHY004332

Phytochemical name: (1R,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

Synonymous chemical names:
epirosmanol

External chemical identifiers:
CID:23243694, ChEMBL:CHEMBL2376097, ZINC:ZINC000031157848, SureChEMBL:SCHEMBL3272202

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@H]2O)cc(c(c1O)O)C(C)C

InChI:
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16-,17+,20+/m1/s1

InChIKey:
LCAZOMIGFDQMNC-PYQAKABTSA-N

DeepSMILES:
O=CO[C@H][C@@H][C@]5CCCC6C)C)))))cc[C@H]6O))cccc6O))O))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2Cc3ccccc3C13CCCCC23

Scaffold Graph/Node level:
OC1OC2CC3CCCCC3C13CCCCC23

Scaffold Graph level:
CC1CC2CC3CCCCC3C13CCCCC23

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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: 2.719

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Chemical structure download