IngredientID 2583

[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

C27H24O18

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Herb: 2Ingredient: 1Target: 9Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2583
Core Entity Id: 6059
Source Entity Count: 1
Preferred Name: [(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Name En
Pubchem Id: 10077822
Smiles Canonical: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Molecular Formula: C27H24O18
Molecular Weight: 636.4710
Inchikey: SUAXOYITDJNGFM-BTPAJHBMSA-N
Inchi: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1
Isomeric Smiles: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Cas Id: 94513-58-3
Ob Score: 3.0137
Mol Logp: -0.2769
Num H Donors: 11
Num H Acceptors: 18
Num Rotatable Bonds: 7
Drug Likeness: 0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

[(2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-(3,4,5-Trihydroxybenzoyl)Oxy-2-[(3,4,5-Trihydroxybenzoyl)Oxymethyl]Oxan-3-Yl] 3,4,5-Trihydroxybenzoate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

((2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

1,4,6-Tri-O-galloyl-I(2)-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,4,6-Tri-O-galloyl-I(2)-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,4,6-tri-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,4,6-tri-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

94513-58-3

Role

alias

Source

itcmdb_public

Preferred

Name

94513-58-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL450636

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL450636

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301305034

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301305034

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL22495102

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL22495102

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxyphenyl)carbonyloxy-2-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

((2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate1,4,6-Tri-O-galloyl-I(2)-D-glucose1,4,6-tri-O-galloyl-beta-D-glucose3,4,5-trihydroxybenzoic acid [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester94513-58-3CHEMBL450636DTXSID301305034SCHEMBL22495102[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxyphenyl)carbonyloxy-2-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas

94513-58-3

Herb

HBIN006475

Npass

NPC205037

Tcmid

24041

Tcmsp

MOL006849

Sym Map

SMIT08399

Pub Chem

10077822

Tcmbank

TCMBANKIN034618

Etcm Ingredient

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Itcmdb Generated

ITX-INGREDIENT-40A82C472C87

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1

Mol Wt

636.4710000000003

Cas Id

94513-58-3

Mol Log P

-0.2769000000000009

Version

v1,v2

In Ch Ikey

SUAXOYITDJNGFM-BTPAJHBMSA-N

Ob Score

3.0137206923.0137213.014

Suppress

Num Hdonors

Drug Likeness

0.09

Num Hacceptors

Isomeric Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Molecule Weight

636.51

Canonical Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Herb Alias Names

1,4,6-tri-O-galloyl-beta-D-glucose94513-58-3((2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoateCHEMBL450636SCHEMBL22495102DTXSID3013050341,4,6-Tri-O-galloyl-I(2)-D-glucose

Molecular Weight

636.100

Molecular Weight

636.47

Molecular Formula

C27H24O18

Molecular Formula

C27H24O18

Molecular Formula

C27H24O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.090