Summary

IMPPAT Phytochemical identifier: IMPHY008075

Phytochemical name: Geniculatin

Synonymous chemical names:
geniculatin

External chemical identifiers:
CID:57408283

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C2C(c3ccc(cc3)O)C(C2c2ccc(cc2)O)C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)c(c(c4)O)OC)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C62H56O28/c1-81-55-31(67)19-33-39(45(55)71)47(73)57(53(85-33)25-7-15-29(65)16-8-25)89-61-51(77)49(75)43(69)35(87-61)21-83-59(79)41-37(23-3-11-27(63)12-4-23)42(38(41)24-5-13-28(64)14-6-24)60(80)84-22-36-44(70)50(76)52(78)62(88-36)90-58-48(74)40-34(20-32(68)56(82-2)46(40)72)86-54(58)26-9-17-30(66)18-10-26/h3-20,35-38,41-44,49-52,61-72,75-78H,21-22H2,1-2H3/t35-,36-,37?,38?,41?,42?,43-,44-,49+,50+,51-,52-,61+,62+/m1/s1

InChIKey:
NNBOPQPMWAVYCT-FRVZIGEWSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6))O))))))O[C@@H]O[C@H]COC=O)CCcccccc6))O)))))CC4cccccc6))O))))))C=O)OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))OC)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1C(c2ccccc2)C(C(=O)OCC2CCCC(Oc3c(-c4ccccc4)oc4ccccc4c3=O)O2)C1c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1C(C2CCCCC2)C(C(O)OCC2CCCC(OC3C(O)C4CCCCC4OC3C3CCCCC3)O2)C1C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1C(C2CCCCC2)C(C(C)CCC2CCCC(CC3C(C)C4CCCCC4CC3C3CCCCC3)C2)C1C1CCCCC1

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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: 0.819

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Chemical structure download