IngredientID 26948

Myricetin-3-o-beta-d-(6'-o-galloyl)-galactopyranoside

C28H24O17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26948
Core Entity Id: 33145
Source Entity Count: 1
Preferred Name: Myricetin-3-o-beta-d-(6'-o-galloyl)-galactopyranoside
Name En
Pubchem Id: 5319985
Smiles Canonical: O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
Molecular Formula: C28H24O17
Molecular Weight: 632.4830
Inchikey: FOMYLMGOSTVYEE-LEENXRGASA-N
Inchi: InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21+,23+,24-,28+/m1/s1
Isomeric Smiles: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Cas Id
Ob Score: 3.0137
Mol Logp: 0.1482
Num H Donors: 11
Num H Acceptors: 17
Num Rotatable Bonds: 6
Drug Likeness: 0.1000
Polar Surface Area: 293.5800
Molecular Volume: 442.4600
Alogp: 0.7760

Names

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

Name

Myricetin-3-O-Beta-D-(6'-O-Galloyl)-Galactopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Myricetin-3-O-Beta-D-(6'-O-Galloyl)-Galactopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Myricetin-3-O-beta-D-(6''-O-galloyl)-galactopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Myricetin-3-O-beta-D-(6''-O-galloyl)-galactopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Myricetin-3-o-beta-d-(6''-o-galloyl)-galactopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Myricetin-3-o-beta-d-(6''-o-galloyl)-galactopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

费菜

Role

TCM_name

Source

TCMBank

Preferred

Name

((2R,3R,4R,5S,6S)-6-((5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

((2R,3R,4R,5S,6S)-6-((5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3R,6S)-6-(5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

56317-08-9

Role

alias

Source

HERB_v2

Preferred

Name

56317-08-9

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734734

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040734734

Role

alias

Source

HERB_v2

Preferred

Name

Compound NP-013500

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-013500

Role

alias

Source

HERB_v2

Preferred

Name

Myricetin-3-O-beta-D-(6''-O-galloyl)-galactopyranoside

Role

alias

Source

TCMBank

Preferred

Name

NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

myricetin-3-o-β-d-(6''-o-galloyl)-galactopyra-noside

Role

alias

Source

HERB_v2

Preferred

Name

myricetin-3-o-β-d-(6''-o-galloyl)-galactopyra-noside

Role

alias

Source

TCMBank

Preferred

Name

myricetin-3-o-β-d-(6''-o-galloyl)-galactopyra-noside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Myricetin-3-O-beta-D-(6''-O-galloyl)-galactopyranoside费菜((2R,3R,4R,5S,6S)-6-((5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid((2R,3R,6S)-6-(5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-6-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester56317-08-9AKOS040734734Compound NP-013500NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoatemyricetin-3-o-β-d-(6''-o-galloyl)-galactopyra-noside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN036109HBIN036110

Npass

NPC210632

Tcmid

1516925453

Tcmsp

MOL006085

Sym Map

SMIT07761

Pub Chem

5319985

Tcmbank

TCMBANKIN009247TCMBANKIN047980

Etcm Ingredient

Myricetin-3-O-beta-D-(6''-O-galloyl)-galactopyranoside

Itcmdb Generated

ITX-INGREDIENT-B20393CF0EEC

Attributes

Merged source attributes and domain-specific metadata.

3.92231

1.38802

1.48989

Bic

0.66135

Cic

1.56953

Phi

9.03588

Sic

0.7142

Log D

0.634

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.776

Chi 0

32.9025

Chi 1

21.1705

Chi 2

20.5277

In Ch I

InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21+,23+,24-,28+/m1/s1

Mol Wt

632.4830000000006

Pmi X

872.341

Energy

57.5

Sc 3 C

Sc 3 P

101

Smiles

c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])Oc5c(c(O[H])c([H])c(O[H])c5[H])C3=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])c([H])c1O[H]

Zagreb

246

Chi 3 C

4.07419

Chi 3 P

18.1057

Chi V 0

22.4268

Chi V 1

12.7397

Chi V 2

9.88469

Kappa 1

36.2849

Kappa 2

14.8568

Kappa 3

7.60866

Mol Log P

0.1482000000000004

Sc 3 Ch

Version

v1,v2

Alog P Mr

143.959

Chi 3 Ch

Dipole X

-3.52541

Dipole Y

-2.97992

Dipole Z

-1.39924

Iac Mean

1.55588

In Ch Ikey

FOMYLMGOSTVYEE-LEENXRGASA-N

Is Chiral

Ob Score

3.0137206923.0137213.014

Suppress

Tcm Name

费菜

Chi V 3 C

1.40191

Chi V 3 P

6.83611

Es Sum D O

26.045

Es Sum T N

E Adj Equ

801.754

E Adj Mag

1067

Hba Count

Hbd Count

Iac Total

107.356

Jurs Rasa

0.34287

Jurs Rncg

0.06561

Jurs Rncs

2.30585

Jurs Rpcg

0.11074

Jurs Rpcs

1.04315

Jurs Rpsa

0.65712

Jurs Sasa

753.718

Jurs Tasa

258.433

Jurs Tpsa

495.285

Num Atoms

Num Bonds

Num Rings

Shadow Xy

161.742

Shadow Xz

68.1195

Shadow Yz

51.8394

Shadow Nu

3.81227

Tcm Name2

FEI CAI

V Adj Equ

566.068

V Adj Mag

648.242

Mol2 Path

/TCM_database/2003_3d_all/6106.mol2

Reference

1, 486

Chi V 3 Ch

Dipole Mag

4.8235

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

110.412

Es Sum Ss O

21.75

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

32.5309

Kappa 2 Am

12.4994

Kappa 3 Am

6.18788

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

5.015

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-8.145

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-3.75

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-411.234

Jurs Dpsa 3

191.916

Jurs Fnsa 1

0.7728

Jurs Fnsa 2

-4.56392

Jurs Fnsa 3

-0.22699

Jurs Fpsa 1

0.22719

Jurs Fpsa 2

0.60098

Jurs Fpsa 3

0.02764

Jurs Pnsa 1

582.476

Jurs Pnsa 2

-3439.91

Jurs Pnsa 3

-171.082

Jurs Ppsa 1

171.242

Jurs Ppsa 3

20.8335

Jurs Wnsa 1

439.023

Jurs Wnsa 2

-2592.72

Jurs Wnsa 3

-128.948

Jurs Wpsa 1

129.068

Jurs Wpsa 3

15.7026

Num Pi Bonds

Tcm Name En

Aizoon Stonecrop

Admet Psa 2 D

299.292

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.829

Es Sum Ss Nh2

Es Sum Sss Ch

-9.668

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.776

Admet Ext Ppb

-14.562

Drug Likeness

0.1

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.66494

Shadow Xyfrac

0.53874

Shadow Xzfrac

0.63769

Shadow Yzfrac

0.65827

Strain Energy

56.05

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

632.101

Molecular Sasa

784.267

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.18

Shadow Ylength

14.8771

Shadow Zlength

5.29342

Admet Bbb Level

Isomeric Smiles

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

Molecular Savol

699.624

Molecule Weight

632.52

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.71237

Admet Solubility

-9.105

Canonical Smiles

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

Herb Alias Names

56317-08-9((2R,3R,4R,5S,6S)-6-((5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid((2R,3R,6S)-6-(5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate[(2R,3R,4R,5S,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid[(2R,3R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoateCompound NP-013500AKOS040734734NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Minimized Energy

1.45

Molecular Weight

632.100

Molecular Volume

442.46

Molecular Weight

632.48632.52

Num Macro Chains

Molecular Formula

C28H24O17

Molecular Formula

C28H24O17

Molecular Formula

C28H24O17

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

484.97

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.528

Admet Ext Hepatotoxic

-2.55459

Admet Unknown Alog P98

Molecular Surface Area

556.1

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

293.58

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.618

Admet Ext Ppb Applicability#Md

15.1241

Fda Maximum Daily Dose (Fdamdd)

0.027

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

22.8031

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.527

Admet Ext Hepatotoxic Applicability#Md

10.6832

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.016157

Quantitative Estimate Of Drug Likeness（Qed）

0.100