Summary

IMPPAT Phytochemical identifier: IMPHY008704

Phytochemical name: 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol

Synonymous chemical names:
erythroxytriol p

External chemical identifiers:
CID:91895306, MolPort-035-705-820

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Chemical structure information

SMILES:
OCC([C@]1(C)CC[C@@]2([C@@H](C1)CC[C@]1([C@H]2CCCC1(C)C)O)C)O

InChI:
InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16?,18-,19-,20-/m1/s1

InChIKey:
OBDGLMHTEAXTDJ-MOTXFUKVSA-N

DeepSMILES:
OCC[C@]C)CC[C@@][C@@H]C6)CC[C@][C@H]6CCCC6C)C))))))O)))))C)))))O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids

NP-Likeness score: 2.929

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Chemical structure download