Summary

IMPPAT Phytochemical identifier: IMPHY008056

Phytochemical name: Erythroxytriol Q

Synonymous chemical names:
erythroxytriol q

External chemical identifiers:
CID:101289751, ZINC:ZINC000238746713

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Chemical structure information

SMILES:
OC[C@@H]([C@@]1(C)C[C@@H](O)[C@]2([C@H](C1)CC[C@@]13[C@@H]2CCC[C@]3(C1)C)C)O

InChI:
InChI=1S/C20H34O3/c1-17(16(23)11-21)9-13-6-8-20-12-18(20,2)7-4-5-14(20)19(13,3)15(22)10-17/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-/m0/s1

InChIKey:
KSGODDBWDIGUDD-CGPUTVHZSA-N

DeepSMILES:
OC[C@@H][C@@]C)C[C@@H]O)[C@][C@H]C6)CC[C@][C@@H]6CCC[C@]6C7)C))))))))))C)))))O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CC1CCCC23

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CC1CCCC23

Scaffold Graph level:
C1CCC2C(C1)CCC13CC1CCCC23

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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: Devadarane diterpenoids

NP-Likeness score: 3.161

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Chemical structure download