Summary

IMPPAT Phytochemical identifier: IMPHY013010

Phytochemical name: 11-Hydroxysugiol

Synonymous chemical names:
11-hydroxysugiol

External chemical identifiers:
CID:10403490, ChEMBL:CHEMBL2252750, ChEBI:138962, ZINC:ZINC000003992526, SureChEMBL:SCHEMBL13532270, MolPort-003-804-191

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C

InChI:
InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1

InChIKey:
GDLRDIDXYBIPFY-YWZLYKJASA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6cc%10ccCC)C))cc6O))O))))))C

Functional groups:
cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 2.373

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Chemical structure download