Summary

IMPPAT Phytochemical identifier: IMPHY014234

Phytochemical name: 6-Hydroxysugiol

Synonymous chemical names:
6α-hydroxysugiol

External chemical identifiers:
CID:12114761, ChEMBL:CHEMBL3814903, ZINC:ZINC000028520743, MolPort-039-338-879

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Chemical structure information

SMILES:
O[C@H]1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O

InChI:
InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,17-18,21,23H,6-8H2,1-5H3/t17-,18-,20+/m0/s1

InChIKey:
VQGOEQIXFUUUQP-CMKODMSKSA-N

DeepSMILES:
O[C@H]C=O)cccCC)C))ccc6[C@@][C@@H]%10CC)C)CCC6)))))C))))O

Functional groups:
CO, 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, Podocarpane diterpenoids

NP-Likeness score: 2.563

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Chemical structure download