Summary

IMPPAT Phytochemical identifier: IMPHY010398

Phytochemical name: Caryoptin

Synonymous chemical names:
caryoptin

External chemical identifiers:
CID:442010, ChEMBL:CHEMBL2269919, ZINC:ZINC000004097880

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Chemical structure information

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

InChI:
InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1

InChIKey:
QVORLEZTALRJNW-SHZKAIFQSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6CC[C@H][C@]%10CO3)))OC=O)C)))))))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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.138

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Chemical structure download