Summary

IMPPAT Phytochemical identifier: IMPHY005648

Phytochemical name: Leucoxol

Synonymous chemical names:
leucoxol

External chemical identifiers:
CID:20056086

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Chemical structure information

SMILES:
O[C@@H]1CCC([C@H]2[C@@]1(C)[C@H]1[C@@H]3OC[C@@H]([C@@](C3)(C=C1CC2)C)O)(C)C

InChI:
InChI=1S/C20H32O3/c1-18(2)8-7-15(21)20(4)14(18)6-5-12-9-19(3)10-13(17(12)20)23-11-16(19)22/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1

InChIKey:
FVSKHJYYVSJPBD-SKSNXLECSA-N

DeepSMILES:
O[C@@H]CCC[C@H][C@@]6C)[C@H][C@@H]OC[C@@H][C@@]C6)C=C8CC%12))))C))O))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2C2CC1CCO2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC3CCOC(C3)C12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3CCCC(C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 2.922

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Chemical structure download