Summary

IMPPAT Phytochemical identifier: IMPHY006001

Phytochemical name: Clerodendrin B

Synonymous chemical names:
clerodendrin b

External chemical identifiers:
CID:76334069, ChEMBL:CHEMBL2269684, ZINC:ZINC000169318115

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Chemical structure information

SMILES:
CC[C@](C(=O)O[C@H]1[C@H](O)C[C@H]2[C@@]([C@]31CO3)(COC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]2(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C

InChI:
InChI=1S/C31H44O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-10,16,20-26,35H,8,11-15H2,1-7H3/t16-,20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1

InChIKey:
QJRGPOZOQFQNIW-NFIVMRKVSA-N

DeepSMILES:
CC[C@]C=O)O[C@H][C@H]O)C[C@H][C@@][C@@]6CO3)))COC=O)C))))[C@@H]OC=O)C)))C[C@H][C@]6C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C)))))))))))OC=O)C)))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: 3.084

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Chemical structure download