Summary

IMPPAT Phytochemical identifier: IMPHY016904

Phytochemical name: 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

Synonymous chemical names:
2-methyl-1,3,6-trihydroxy-9,10-anthraquinone 3-o- (6'-o-acetyl)-alpha-rhamnosyl(1->2)-beta-glucoside

External chemical identifiers:
CID:70698136, ChEBI:69521, MolPort-046-790-397

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Chemical structure information

SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1

InChIKey:
MYMGMMVFIFXMSB-TUABHHCTSA-N

DeepSMILES:
CC=O)OC[C@H]O[C@@H]OcccC=O)cccO)ccc6C=O)c%10cc%14C))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(OC3OCCCC3OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(OC3OCCCC3OC3CCCCO3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(CC3CCCCC3CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 2.115

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Chemical structure download