Summary

IMPPAT Phytochemical identifier: IMPHY001620

Phytochemical name: Teuquadrin B

Synonymous chemical names:
teuquadrin b

External chemical identifiers:
CID:158803

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Chemical structure information

SMILES:
CC(=O)OC[C@@]12C3OC(=O)C1CCCC2C1(C(C3)C)CC(OC1=O)c1cocc1

InChI:
InChI=1S/C22H26O7/c1-12-8-18-22(11-27-13(2)23)15(19(24)29-18)4-3-5-17(22)21(12)9-16(28-20(21)25)14-6-7-26-10-14/h6-7,10,12,15-18H,3-5,8-9,11H2,1-2H3/t12?,15?,16?,17?,18?,21?,22-/m1/s1

InChIKey:
JDOMQBSSCDNCMN-LUHFWGALSA-N

DeepSMILES:
CC=O)OC[C@@]COC=O)C5CCCC9CCC%11)C))CCOC5=O)))ccocc5

Functional groups:
COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1C23

Scaffold Graph/Node level:
OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23

Scaffold Graph level:
CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23

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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: 3.121

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Chemical structure download