Summary

IMPPAT Phytochemical identifier: IMPHY015880

Phytochemical name: 9-epi-Pectachol B

Synonymous chemical names:
pectachol b, 9-epi

External chemical identifiers:
CID:102328535

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2c(c1OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)OC

InChI:
InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3/t17-,19-,20-,26+/m0/s1

InChIKey:
QISGCNZPAGFKFT-USVZDYLCSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))OC

Functional groups:
C=C(C)C, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1COc1ccc2ccc(=O)oc2c1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1COC1CCC2CCC(O)OC2C1

Scaffold Graph level:
CC1CCC2CCC(CCC3C(C)CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.311

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Chemical structure download