Summary

IMPPAT Phytochemical identifier: IMPHY005605

Phytochemical name: Molephantinin

Synonymous chemical names:
molephantinin

External chemical identifiers:
CID:5281485, ChEMBL:CHEMBL189129, ChEBI:6963, ZINC:ZINC000100899515

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1C/C(=C/C(=O)/C=C([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C)C

InChI:
InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1

InChIKey:
VUURQISRHJCAJY-CXRMMEALSA-N

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

Functional groups:
C/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: 3.127

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Chemical structure download