Summary

IMPPAT Phytochemical identifier: IMPHY000988

Phytochemical name: Clerodendrin C

Synonymous chemical names:
clerodendrin c

External chemical identifiers:
CID:76316104, ChEMBL:CHEMBL2272664, ZINC:ZINC000103181439

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Chemical structure information

SMILES:
CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1C[C@H]([C@@H]([C@@]12CO1)OC(=O)C(OC(=O)C)(C)C)O)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C

InChI:
InChI=1S/C30H42O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-9,15,19-25,34H,10-14H2,1-7H3/t15-,19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/m1/s1

InChIKey:
ROLHZNATRGMXKR-LUYCMFIRSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6C[C@H][C@@H][C@]%10CO3)))OC=O)COC=O)C)))C)C)))))O))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1

Scaffold Graph/Node level:
C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1

Scaffold Graph level:
C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.018

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Chemical structure download