Summary

IMPPAT Phytochemical identifier: IMPHY000385

Phytochemical name: Sarothralen B

Synonymous chemical names:
sarothralen b

External chemical identifiers:
CID:101062551

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Chemical structure information

SMILES:
CC(=CCC1(C)C=Cc2c(O1)c(C(=O)C(C)C)c(c(c2O)CC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(C)C)O)C

InChI:
InChI=1S/C32H40O8/c1-15(2)10-12-32(9)13-11-18-25(35)19(26(36)21(28(18)40-32)23(33)16(3)4)14-20-27(37)22(24(34)17(5)6)30(39)31(7,8)29(20)38/h10-11,13,16-17,35-38H,12,14H2,1-9H3

InChIKey:
PJXGKVDWZPNGBV-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC)C=CccO6)cC=O)CC)C)))ccc6O))CC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C))))))O))))))))))C

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(Cc2ccc3c(c2)C=CCO3)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCC3OCCCC3C2)CC1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 2.513

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Chemical structure download