Summary

IMPPAT Phytochemical identifier: IMPHY005108

Phytochemical name: (16S)-11,18,19,21-tetrahydroxy-7,7-dimethyl-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

Synonymous chemical names:
artobiloxanthone

External chemical identifiers:
CID:21672553, ZINC:ZINC000013373146

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Chemical structure information

SMILES:
CC(=C)[C@@H]1Cc2c(-c3c1c(O)c(O)cc3O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C

InChI:
InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m0/s1

InChIKey:
ZIYAGIMFLYOZDS-LBPRGKRZSA-N

DeepSMILES:
CC=C)[C@@H]Ccc-cc6cO)cO)cc6O)))))))occc6=O))cO)ccc6C=CCO6)C)C

Functional groups:
C=C(C)C, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC=C4)-c1ccccc1CC2

Scaffold Graph/Node level:
OC1C2CCC3CCCCC3C2OC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2C3CCCCC3CCC12

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.919

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Chemical structure download