Summary

IMPPAT Phytochemical identifier: IMPHY011194

Phytochemical name: Spirasineol B

Synonymous chemical names:
spirasineol b

External chemical identifiers:
CID:14583242, ZINC:ZINC000014713481

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Chemical structure information

SMILES:
COc1cc(O)c2-c3ccc4c(c3CCc2c1Cc1ccc(cc1)O)CCC(O4)(C)C

InChI:
InChI=1S/C27H28O4/c1-27(2)13-12-19-18-8-9-21-22(14-16-4-6-17(28)7-5-16)25(30-3)15-23(29)26(21)20(18)10-11-24(19)31-27/h4-7,10-11,15,28-29H,8-9,12-14H2,1-3H3

InChIKey:
QIXBWUHRQJSXBR-UHFFFAOYSA-N

DeepSMILES:
COcccO)c-cccccc6CCc%10c%14Ccccccc6))O)))))))))))CCCO6)C)C

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2cccc3c2CCc2c-3ccc3c2CCCO3)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCC3C2CCC2C4CCCOC4CCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3C2CCC2C4CCCCC4CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.436

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Chemical structure download