Summary

IMPPAT Phytochemical identifier: IMPHY001649

Phytochemical name: Melitensin

Synonymous chemical names:
melitensin

External chemical identifiers:
CID:14162547, ChEMBL:CHEMBL513441, ZINC:ZINC000034239537

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Chemical structure information

SMILES:
OCC(=C)[C@@H]1[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C[C@@]1(C)C=C)O)C

InChI:
InChI=1S/C15H22O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,9-13,16-17H,1-2,6-7H2,3-4H3/t9-,10-,11+,12+,13-,15+/m0/s1

InChIKey:
BJNRYKWHTCAVLA-JSXSYOHWSA-N

DeepSMILES:
OCC=C)[C@@H][C@H]OC=O)[C@H][C@@H]5[C@H]C[C@@]9C)C=C))))O)))C

Functional groups:
C=C(C)C, C=CC, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 3.087

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Chemical structure download