Summary

IMPPAT Phytochemical identifier: IMPHY000110

Phytochemical name: (+)-Tephrorin B

Synonymous chemical names:
(+)-tephrorin b

External chemical identifiers:
CID:10624721, ChEBI:66200, ZINC:ZINC000039109755

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Chemical structure information

SMILES:
O=C(O[C@H]1[C@H](COC1(C)C)c1c(O)ccc2c1O[C@@H](CC2=O)c1ccccc1)/C=C/c1ccccc1

InChI:
InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1

InChIKey:
QBEVDWJGVNNOGT-NTWNTOQNSA-N

DeepSMILES:
O=CO[C@H][C@H]COC5C)C))))ccO)cccc6O[C@@H]CC6=O)))cccccc6)))))))))))))))))/C=C/cccccc6

Functional groups:
COC, c/C=C/C(=O)OC, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1COCC1c1cccc2c1OC(c1ccccc1)CC2=O

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COCC1C1CCCC2C(O)CC(C3CCCCC3)OC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCC1C1CCCC2C(C)CC(C3CCCCC3)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.651

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Chemical structure download