Summary

IMPPAT Phytochemical identifier: IMPHY000892

Phytochemical name: Centratherin

Synonymous chemical names:
centratherin

External chemical identifiers:
CID:44409502, ChEMBL:CHEMBL382151, ZINC:ZINC000013585384

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C

InChI:
InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15+,17+,20-/m1/s1

InChIKey:
BMVJFNLJSZHNNS-YUDFMKBLSA-N

DeepSMILES:
C/C=CC=O)O[C@H]C[C@@]C)OC=CC5=O)))/C=C[C@@H][C@@H]9C=C)C=O)O5))))))/CO))))))))))/C

Functional groups:
C/C(=C/C)C1=CC(=O)CO1, 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)OC2C=CC3=CC(=O)C(CCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CC(O)C(CCC21)O3

Scaffold Graph level:
CC1CC2CCC3CC(C)C(C)C3CCC1C2

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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: 3.552

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Chemical structure download