Summary

IMPPAT Phytochemical identifier: IMPHY004682

Phytochemical name: Pendulin

Synonymous chemical names:
pendulin, pendulin (3-hydroxy-2,4,6,7,8-pentamethoxyphenanthrene)

External chemical identifiers:
CID:44259755

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc(cc2)c2oc3cc(OC)c(c(c3c(=O)c2OC)O)OC)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C24H26O12/c1-31-13-8-12-15(17(27)22(13)32-2)18(28)23(33-3)21(35-12)10-4-6-11(7-5-10)34-24-20(30)19(29)16(26)14(9-25)36-24/h4-8,14,16,19-20,24-27,29-30H,9H2,1-3H3/t14?,16-,19?,20?,24-/m1/s1

InChIKey:
ASCBRLGHWVZBMG-UUXPKHDWSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6))cocccOC))ccc6c=O)c%10OC)))))O))OC)))))))))))))CC[C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.701

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Chemical structure download