Summary

IMPPAT Phytochemical identifier: IMPHY014349

Phytochemical name: Zeylanidine-B

Synonymous chemical names:
zeylanidine

External chemical identifiers:
CID:15945066, ChEMBL:CHEMBL1538572

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@]2(O)OC(=O)C(=C2[C@H]2OC(=O)[C@@]3([C@H]2O3)CC[C@H]2[C@]1(C)O2)C

InChI:
InChI=1S/C17H18O9/c1-6-9-10-11-16(25-11,14(20)23-10)5-4-8-15(3,24-8)13(22-7(2)18)17(9,21)26-12(6)19/h8,10-11,13,21H,4-5H2,1-3H3/t8-,10+,11-,13+,15-,16-,17-/m0/s1

InChIKey:
SIFYXRSJHLDEIA-SIWZETMRSA-N

DeepSMILES:
CC=O)O[C@H][C@@]O)OC=O)C=C5[C@H]OC=O)[C@@][C@H]5O3))CC[C@H][C@]%14C)O3))))))))))C

Functional groups:
CC(=O)OC, CC1=C(C)[C@](C)(O)OC1=O, C[C@@H]1O[C@]1(C)C, C[C@]12O[C@H]1COC2=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CC3OC3CCC34OC3C2OC4=O)O1

Scaffold Graph/Node level:
OC1CC2C(CC3OC3CCC34OC3C2OC4O)O1

Scaffold Graph level:
CC1CC2CC3CC3CCC34CC3C(CC4C)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.119

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Chemical structure download