Summary

IMPPAT Phytochemical identifier: IMPHY013529

Phytochemical name: Arctignan B

Synonymous chemical names:
arctignan b

External chemical identifiers:
CID:73425486, FDASRS:PG361FEC2M

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Chemical structure information

SMILES:
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1O)C(C(=O)c1ccc(c(c1)OC)O)CO

InChI:
InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3/t19-,20+,22?/m0/s1

InChIKey:
GOKVVQBVCONTLA-RJKSWSIASA-N

DeepSMILES:
COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O))CC=O)cccccc6)OC)))O))))))CO

Functional groups:
CO, COC(C)=O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1cccc(CC2COC(=O)C2Cc2ccccc2)c1)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCC(CC2COC(O)C2CC2CCCCC2)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(CC2CCC(C)C2CC2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.23

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Chemical structure download