Summary

IMPPAT Phytochemical identifier: IMPHY015833

Phytochemical name: methyl (E)-trans-alpha-2,3-epoxybergamota-2,10-dien-12-oate

Synonymous chemical names:
methyl (e)-trans-α-2,3-epoxybergamota-2,10-dien-12-oate

External chemical identifiers:
CID:91747480

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Chemical structure information

SMILES:
COC(=O)/C(=C/CC[C@]1(C)[C@H]2CC3C([C@@H]1C2)(C)O3)/C

InChI:
InChI=1S/C16H24O3/c1-10(14(17)18-4)6-5-7-15(2)11-8-12(15)16(3)13(9-11)19-16/h6,11-13H,5,7-9H2,1-4H3/b10-6+/t11-,12-,13?,15-,16?/m1/s1

InChIKey:
YNLCLDZXTPYXSM-HICBEHQQSA-N

DeepSMILES:
COC=O)/C=C/CC[C@]C)[C@H]CCC[C@@H]6C6))C)O3)))))))))/C

Functional groups:
C/C=C(C)C(=O)OC, CC1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1C2CC1C1OC1C2

Scaffold Graph/Node level:
C1C2CC1C1OC1C2

Scaffold Graph level:
C1C2CC1C1CC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bergamotane sesquiterpenoids, Santalane sesquiterpenoids

NP-Likeness score: 3.055

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Chemical structure download