Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002246

Phytochemical name: Labd-14-ene, 8,13-epoxy-, (13S)-

Synonymous chemical names:
manoyl oxide, Manoyl oxide, Labd-14-ene, 8,13-epoxy-, (13S)-, mannoyl oxide, 13-epi-manoyl oxide

External chemical identifiers:
CID:CID_6432025, ZINC:ZINC000003153996, SureChEMBL:SCHEMBL3967644

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

InChIKey:
IGGWKHQYMAJOHK-HHUCQEJWSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C

Functional groups:
COC, C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1OCCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1OCCCC12

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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.139

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Chemical structure download