Summary

IMPPAT Phytochemical identifier: IMPHY000747

Phytochemical name: 11-beta-H,13-dihydrosantamarine

Synonymous chemical names:
gallicadiol

External chemical identifiers:
CID:482787, ChEMBL:CHEMBL270743

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Chemical structure information

SMILES:
CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O

InChI:
InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10-,11+,12+,13-,15-/m0/s1

InChIKey:
DGIMMEWTLSCNGO-DMLGPZFASA-N

DeepSMILES:
CC=CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3CCC=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCC3CCCCC3C2O1

Scaffold Graph level:
CC1CC2CCC3CCCCC3C2C1

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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: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.499

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Chemical structure download