IngredientID 8119

7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4h-benzopyran-4-one

C21H20O11

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Herb: 11Ingredient: 1Target: 3Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8119
Core Entity Id: 12197
Source Entity Count: 1
Preferred Name: 7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4h-benzopyran-4-one
Name En
Pubchem Id: 5748601
Smiles Canonical: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
Molecular Formula: C21H20O11
Molecular Weight: 448.3800
Inchikey: QPHXPNUXTNHJOF-XNFUJFQVSA-N
Inchi: InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
Cas Id: 22007-72-3
Ob Score: 18.1005
Mol Logp: 0.4887
Num H Donors: 7
Num H Acceptors: 11
Num Rotatable Bonds: 3
Drug Likeness: 0.2760
Polar Surface Area: 186.3600
Molecular Volume: 327.2200
Alogp: 0.5890

Names

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

Name

7-((6-Deoxy-Alpha-L-Mannopyranosyl)Oxy)-2-(3,4-Dihydroxyphenyl)-3,5-Dihydroxy-4H-Benzopyran-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-benzopyran-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4h-benzopyran-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-((6-deoxy-alpha-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4h-benzopyran-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

22007-72-3

Role

alias

Source

HERB_v2

Preferred

Name

22007-72-3

Role

alias

Source

itcmdb_public

Preferred

Name

7-Rhamnosylquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

7-Rhamnosylquercetin

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 7-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 7-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin-7-alpha-L-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin-7-alpha-L-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Vincetoxicoside B

Role

alias

Source

HERB_v2

Preferred

Name

Vincetoxicoside B

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin 7-O-alpha-L-rhamnopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

quercetin 7-O-alpha-L-rhamnopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

quercetin-7-o-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

quercetin-7-o-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

李子

Role

TCM_name

Source

TCMBank

Preferred

Name

LI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Plum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

quercitrin-7-O-alpha-L-rhamnoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

quercitrin-7-o-alpha-l-rhamnoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Quercetin-7-Rhamnoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

quercetin-7-rhamnoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one22007-72-37-RhamnosylquercetinQuercetin 7-rhamnosideQuercetin-7-alpha-L-rhamnosideVincetoxicoside Bquercetin 7-O-alpha-L-rhamnopyranosidequercetin-7-o-rhamnoside李子LI ZIJapanese Plumquercitrin-7-O-alpha-L-rhamnosideQuercetin-7-Rhamnoside

Cross References

Trusted external identifiers retained for this final record.

Cas

22007-72-38242-48-0

Herb

HBIN012944HBIN041702

Npass

NPC238376

Tcmid

22476

Tcmsp

MOL007860MOL007872MOL012616

Sym Map

SMIT09217SMIT09229SMIT13357SMIT18170

Tcm Id

183

Pub Chem

5748601

Tcmbank

TCMBANKIN054147TCMBANKIN005845TCMBANKIN060165

Etcm Ingredient

7-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-benzopyran-4-onequercitrin-7-o-alpha-l-rhamnosidequercetin-7-rhamnoside

Itcmdb Generated

ITX-INGREDIENT-03F9930ADC2FITX-INGREDIENT-C65561CC799FITX-INGREDIENT-0A673765707FITX-INGREDIENT-65C2F55CA8C1ITX-INGREDIENT-66025EF7CD6B

Attributes

Merged source attributes and domain-specific metadata.

3.99172

1.58632

1.6907

Bic

0.73563

Cic

1.00827

Phi

5.95819

Sic

0.79834

Log D

-0.123

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.589

Chi 0

23.3171

Chi 1

15.0783

Chi 2

14.5838

In Ch I

InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1

Mol Wt

448.3800000000001

Pmi X

237.287

Cas Id

22007-72-38242-48-0

Energy

59.26

Sc 3 C

Sc 3 P

Smiles

[C@@]1([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(Oc2c([H])c(OC(c3c([H])c(O[H])c(O[H])c([H])c3[H])=C(O[H])C4=O)c4c(O[H])c2[H])[C@]([H])(O[H])[C@]1([H])O[H]

Zagreb

176

37 Flag

Chi 3 C

2.85637

Chi 3 P

13.084

Chi V 0

16.537

Chi V 1

9.49604

Chi V 2

7.42716

C Count

Kappa 1

25.1037

Kappa 2

9.93236

Kappa 3

4.89772

Mol Log P

0.4887000000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

106.315

Chi 3 Ch

Dipole X

-3.98147

Dipole Y

1.86104

Dipole Z

1.19301

Iac Mean

1.53253

In Ch Ikey

QPHXPNUXTNHJOF-XNFUJFQVSA-N

Is Chiral

Ob Score

18.1004761718.10047617;2.604150023;15.49708446

Suppress

Tcm Name

李子

Chi V 3 C

1.07425

Chi V 3 P

5.22233

Es Sum D O

12.622

Es Sum T N

E Adj Equ

520.358

E Adj Mag

713.16

Hba Count

Hbd Count

Iac Total

79.6919

Jurs Rasa

0.42116

Jurs Rncg

0.09752

Jurs Rncs

4.07528

Jurs Rpcg

0.13108

Jurs Rpcs

0.9498

Jurs Rpsa

0.57883

Jurs Sasa

623.367

Jurs Tasa

262.539

Jurs Tpsa

360.828

Num Atoms

Num Bonds

Num Rings

Shadow Xy

116.826

Shadow Xz

63.4076

Shadow Yz

33.1069

Shadow Nu

3.82528

Tcm Name2

LI ZI

V Adj Equ

368.406

V Adj Mag

429.05

Mol2 Path

/TCM_database/2003_3d_all/8875.mol2

Reference

658, 660, 1417, 4008, 4009, 4010, 4011

Chi V 3 Ch

Dipole Mag

4.55399

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

69.608

Es Sum Ss O

16.42

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.6371

Kappa 2 Am

8.42256

Kappa 3 Am

4.01558

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

5.715

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-2.122

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-2.127

Es Sum S Ch3

1.467

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-340.781

Jurs Dpsa 3

143.031

Jurs Fnsa 1

0.77333

Jurs Fnsa 2

-3.07345

Jurs Fnsa 3

-0.20918

Jurs Fpsa 1

0.22666

Jurs Fpsa 2

0.38594

Jurs Fpsa 3

0.02027

Jurs Pnsa 1

482.074

Jurs Pnsa 2

-1915.88

Jurs Pnsa 3

-130.39

Jurs Ppsa 1

141.293

Jurs Ppsa 3

12.6408

Jurs Wnsa 1

300.509

Jurs Wnsa 2

-1194.3

Jurs Wnsa 3

-81.281

Jurs Wpsa 1

88.0773

Jurs Wpsa 3

7.87987

Num Pi Bonds

Tcm Name En

Japanese Plum

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

3.利水退黄药(5-5)

Admet Psa 2 D

189.799

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

Es Sum Ss Nh2

Es Sum Sss Ch

-6.754

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.589

Admet Ext Ppb

-12.5564

Drug Likeness

0.276

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

4.04872

Shadow Xyfrac

0.60244

Shadow Xzfrac

0.63697

Shadow Yzfrac

0.65307

Strain Energy

45.11

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

448.101

Molecular Sasa

599.759

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.5139

Shadow Ylength

9.93746

Shadow Zlength

5.10127

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O

Molecular Savol

531.424

Molecule Weight

448.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.91916

Admet Solubility

-3.759

Canonical Smiles

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O

Herb Alias Names

Vincetoxicoside B22007-72-3Quercetin 7-rhamnoside2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-onequercetin 7-O-alpha-L-rhamnopyranoside2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneVincetoxicosideB7-Rhamnosylquercetinquercetin-7-o-rhamnosideQuercetin-7-alpha-L-rhamnoside

Minimized Energy

14.15

Molecular Weight

448.100

Molecular Volume

327.22

Molecular Weight

448.377

Num Macro Chains

Molecular Formula

C21H20O11

Molecular Formula

C21H20O11

Molecular Formula

C21H20O11

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

310.094

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.11

Admet Ext Hepatotoxic

2.48397

Admet Unknown Alog P98

Molecular Surface Area

403.38

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

186.36

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.517

Admet Ext Ppb Applicability#Md

13.5115

Fda Maximum Daily Dose (Fdamdd)

0.042

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.4872

Admet Ext Ppb Applicability#Mdpvalue

0.00084

Molecular Fractional Polar Surface Area

0.461

Admet Ext Hepatotoxic Applicability#Md

11.6691

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000597

Quantitative Estimate Of Drug Likeness（Qed）

0.276