Summary

IMPPAT Phytochemical identifier: IMPHY009670

Phytochemical name: Clerodin

Synonymous chemical names:
clerodin

External chemical identifiers:
CID:442014, ChEMBL:CHEMBL2269422, ChEBI:67461, ZINC:ZINC000004097884, SureChEMBL:SCHEMBL21646206, MolPort-005-945-637

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Chemical structure information

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

InChI:
InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1

InChIKey:
CNIWQELMLPUFOS-NVSXQWMQSA-N

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

Functional groups:
CC(=O)OC, 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: Organoheterocyclic compounds

ClassyFire Class: Furofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.549

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Chemical structure download