Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008955

Phytochemical name: [(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

Synonymous chemical names:
molephantin

External chemical identifiers:
CID:CID_118701563

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Chemical structure information

SMILES:
C/C/1=C\C(=O)/C=C(/C)\[C@@H](C2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O

InChI:
InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17?/m0/s1

InChIKey:
LXINRHXYVUTAMQ-QKIXUBETSA-N

DeepSMILES:
C/C=C\C=O)/C=C/C)\[C@@H]C[C@@H][C@H]C\%10)OC=O)C=C)C)))))C=C)C=O)O5)))))O

Functional groups:
C/C(=C/C(=O)/C=C(\C)C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC=CC(=O)C=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCC(O)CCCCC21

Scaffold Graph level:
CC1CCCCC2C(CCC1)CC(C)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.87

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Chemical structure download