Summary

IMPPAT Phytochemical identifier: IMPHY012397

Phytochemical name: Bisisodiospyrin

Synonymous chemical names:
bisisodiospyrin

External chemical identifiers:
CID:169144

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Chemical structure information

SMILES:
O=C1C(=CC(=O)c2c1c(O)c(c(c2)C)c1c(C)cc(c2c1C(=O)C=CC2=O)O)C1=CC(=O)c2c(C1=O)c(O)c(c(c2)C)c1c(C)cc(c2c1C(=O)C=CC2=O)O

InChI:
InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3

InChIKey:
HIBRRCAYIWFCBY-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)cc6cO)ccc6)C))ccC)cccc6C=O)C=CC6=O)))))))O)))))))))))C=CC=O)ccC6=O))cO)ccc6)C))ccC)cccc6C=O)C=CC6=O)))))))O

Functional groups:
O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1, O=C1C=CC(=O)cc1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2=CC(=O)c3ccc(-c4cccc5c4C(=O)C=CC5=O)cc3C2=O)C(=O)c2cc(-c3cccc4c3C(=O)C=CC4=O)ccc21

Scaffold Graph/Node level:
OC1CC(C2CC(O)C3CCC(C4CCCC5C(O)CCC(O)C54)CC3C2O)C(O)C2CC(C3CCCC4C(O)CCC(O)C43)CCC12

Scaffold Graph level:
CC1CC(C2CC(C)C3CCC(C4CCCC5C(C)CCC(C)C54)CC3C2C)C(C)C2CC(C3CCCC4C(C)CCC(C)C43)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 0.867

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Chemical structure download