IngredientID 22915

Isorhamnetin-3-glucoside

C22H22O12

Relationship Network

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22915
Core Entity Id: 28657
Source Entity Count: 1
Preferred Name: Isorhamnetin-3-glucoside
Name En
Pubchem Id: 5318645
Smiles Canonical: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
Molecular Formula: C22H22O12
Molecular Weight: 478.4060
Inchikey: CQLRUIIRRZYHHS-LFXZADKFSA-N
Inchi: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)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)CO)O)O)O)O
Cas Id
Ob Score: 1.1690
Mol Logp: -0.2359
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2540
Polar Surface Area: 195.5900
Molecular Volume: 352.2600
Alogp: -0.0420

Names

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

Name

Isorhamnetin,3-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isorhamnetin-3-O-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isorhamnetin,3-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isorhamnetin,3-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isorhamnetin,3-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isorhamnetin- 3- β- glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isorhamnetin-3-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isorhamnetin-3-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isorhamnetin-3-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isorhamnetin-3-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isorhamnetin-3-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isorhamnetin-3-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isorhamnetin 3-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

isorhamnetin,3-o-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

旋覆花

Role

TCM_name

Source

TCMBank

Preferred

Name

沙棘

Role

TCM_name

Source

TCMBank

Preferred

Name

茵陈蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

Inula Britannica

Role

TCM_name2

Source

TCMBank

Preferred

Name

YIN CHEN HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

CapiIIary Wormwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XUAN FU HUA

Role

TCM_name_en

Source

TCMBank

Preferred

Name

sea-buckthorn

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5041-82-7

Role

alias

Source

HERB_v2

Preferred

Name

5041-82-7

Role

alias

Source

itcmdb_public

Preferred

Name

BI252A6EPL

Role

alias

Source

HERB_v2

Preferred

Name

BI252A6EPL

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin 3-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin 3-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Isorhamnetin-3-O-beta-D-Glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin-3-O-beta-D-Glucoside

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BI252A6EPL

Role

alias

Source

HERB_v2

Preferred

Name

UNII-BI252A6EPL

Role

alias

Source

itcmdb_public

Preferred

Name

Ural Falsespiraea

Role

alias

Source

TCMBank

Preferred

Name

Woolly Philydrum

Role

alias

Source

TCMBank

Preferred

Name

isorhamnetin 3-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

isorhamnetin 3-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

isorhamnetin 3-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

isorhamnetin 3-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

isorhamnetin-3-Glu

Role

alias

Source

HERB_v2

Preferred

Name

isorhamnetin-3-Glu

Role

alias

Source

itcmdb_public

Preferred

Name

田葱

Role

alias

Source

TCMBank

Preferred

Name

针珠梅

Role

alias

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.温化寒痰药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

cold-phlegm resolving and warming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Isorhamnetin-3-O-bata-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isorhamnetin-3-beta-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

垂盆草

Role

TCM_name

Source

TCMBank

Preferred

Name

Sedum sarmentosum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Isorhamnetin-Glu

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isorhamnetin-glu

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

isorhamnetin-glu

Role

preferred

Source

TCMBank

Preferred

Yes

Name

青蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia annua

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

5.清虚热药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

deficiency heatclearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Isorhamnetin,3-GlucosideIsorhamnetin-3-O-GlucosideIsorhamnetin- 3- β- glucosideIsorhamnetin-3-o-beta-d-glucopyranosideisorhamnetin 3-glucosideisorhamnetin,3-o-glucoside旋覆花沙棘茵陈蒿Inula BritannicaYIN CHEN HAOCapiIIary WormwoodXUAN FU HUAsea-buckthorn5041-82-7BI252A6EPLIsorhamnetin-3-O-beta-D-GlucosideUNII-BI252A6EPLUral FalsespiraeaWoolly Philydrumisorhamnetin 3-O-beta-D-glucopyranosideisorhamnetin 3-O-glucosideisorhamnetin-3-Glu田葱针珠梅9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinalIsorhamnetin-3-O-bata-D-glucopyranosideisorhamnetin-3-beta-glucopyranoside垂盆草Sedum sarmentosum4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinalIsorhamnetin-Glu青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

5041-82-7

Herb

HBIN031126HBIN031127HBIN031144HBIN031156HBIN031172

Npass

NPC225434

Tcmid

11656313733383337185

Tcmsp

MOL007443MOL012595MOL007445

Sym Map

SMIT08881SMIT13339SMIT24735SMIT08883

Pub Chem

5318645

Tcmbank

TCMBANKIN001588TCMBANKIN020525TCMBANKIN035390TCMBANKIN035769TCMBANKIN040602TCMBANKIN056253TCMBANKIN025836TCMBANKIN031474TCMBANKIN042046

Etcm Ingredient

ISORHAMNETIN-3-GLUCOSIDEisorhamnetin 3-O-glucosideisorhamnetin 3-glucosideisorhamnetin,3-o-glucosideisorhamnetin-3-O-glucosideisorhamnetin-3-beta-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-05843DD16D0EITX-INGREDIENT-60B7A5DC3A85ITX-INGREDIENT-64286D4FD277ITX-INGREDIENT-86C8D6A7DCA0ITX-INGREDIENT-8D12E43B485FITX-INGREDIENT-AA98CD804877ITX-INGREDIENT-D25265B373D0ITX-INGREDIENT-D99E0310B0BAITX-INGREDIENT-EFB51B569493ITX-INGREDIENT-F2B949DF0D1CITX-INGREDIENT-002210860386ITX-INGREDIENT-3B858043A3E6ITX-INGREDIENT-B1E7F1B9812E

Attributes

Merged source attributes and domain-specific metadata.

4.116294.17512

1.667711.725131.73403

1.786131.847321.85718

Bic

0.753970.76023

Cic

0.912330.97116

Phi

6.909247.09432

Sic

0.80910.82066

Log D

-0.166-0.704-1.131

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.042-0.074

Chi 0

24.7313

Chi 1

16.1543

Chi 2

15.0097

In Ch I

InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1

Mol Wt

478.4060000000001

Pmi X

707.523723.002723.941738.928

Energy

39.9847.7759.860.53

Sc 3 C

Sc 3 P

Smiles

C1(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(c4c(O1)c([H])c(O[H])c([H])c4O[H])=OC1(c2c([H])c([H])c(OC([H])([H])[H])c(O[H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(c4c(O1)c([H])c(O[H])c([H])c4O[H])=OO([H])[C@]1([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC2=C(c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])Oc(c([H])c(O[H])c([H])c4O[H])c4C2=O)[C@]([H])(O[H])[C@@]1([H])O[H]

Zagreb

184

37 Flag

Chi 3 C

2.746482.74649

Chi 3 P

13.45613.4715

Chi V 0

17.652317.807

Chi V 1

10.031910.2558

Chi V 2

7.629227.92597

C Count

Kappa 1

27.046

Kappa 2

11.1709

Kappa 3

5.35402

Mol Log P

-0.2359000000000007

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

110.644112.628

Chi 3 Ch

Dipole X

2.404913.108973.900885.20354

Dipole Y

2.362423.135453.93384.28898

Dipole Z

-0.15283-2.111021.116131.13904

Iac Mean

1.527531.5353

In Ch Ikey

CQLRUIIRRZYHHS-LFXZADKFSA-N

Is Chiral

Ob Score

1.1691.16905515216.76616.7660207816.766021

Suppress

Tcm Name

旋覆花沙棘田葱茵陈蒿

Chi V 3 C

1.030391.08519

Chi V 3 P

5.441155.442025.76133

Es Sum D O

13.32713.34713.405

Es Sum T N

E Adj Equ

552.273

E Adj Mag

745.95

Hba Count

Hbd Count

Iac Total

85.977388.5967

Jurs Rasa

0.462010.464350.474920.48954

Jurs Rncg

0.089430.09117

Jurs Rncs

2.598453.790234.36961

Jurs Rpcg

0.111330.12092

Jurs Rpcs

0.510890.730130.78854

Jurs Rpsa

0.510450.525070.535640.53798

Jurs Sasa

609.315612.688619.93634.568

Jurs Tasa

283.069294.42294.662298.285

Jurs Tpsa

311.031325.51329.62339.906

Num Atoms

Num Bonds

Num Rings

Shadow Xy

122.195125.109125.142125.237

Shadow Xz

48.472749.165549.648356.1254

Shadow Yz

46.851847.938148.925453.9138

Shadow Nu

2.67933.028763.28913.33577

Tcm Name2

Inula BritannicaTIAN CONGYIN CHEN HAO

V Adj Equ

396.712

V Adj Mag

459.5

Mol2 Path

/TCM_database/2003_3d_all/4513.mol2/TCM_database/2007_3d_all/11659.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula Britannica/structure/isorhamnetin 3-glucoside.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/isorhamnetin 3-O-glucoside.mol2

Reference

2, 6, 2548, 3551, 42332,6

Chi V 3 Ch

Dipole Mag

4.418164.700575.070976.83505

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

69.7969.90770.018

Es Sum Ss O

21.63221.75822.056

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

24.531924.7838

Kappa 2 Am

9.575869.73245

Kappa 3 Am

4.438114.52658

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

5.95666.163

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.225-1.574-1.655

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.799-1.735-1.791

Es Sum S Ch3

1.3021.3181.337

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-246.06-253.922-281.314-285.658

Jurs Dpsa 3

130.808136.673138.276141.109

Jurs Fnsa 1

0.700070.701910.729570.73039

Jurs Fnsa 2

-3.02193-3.02988-3.14927-3.21406

Jurs Fnsa 3

-0.18721-0.19623-0.1977-0.19804

Jurs Fpsa 1

0.26960.270420.298080.29992

Jurs Fpsa 2

0.483180.500010.551150.55455

Jurs Fpsa 3

0.025030.025350.026140.02748

Jurs Pnsa 1

427.688444.245447.001452.794

Jurs Pnsa 2

-1846.15-1917.62-1929.52-1992.49

Jurs Pnsa 3

-114.064-121.335-122.559-124.52

Jurs Ppsa 1

165.687167.136181.628190.323

Jurs Ppsa 3

15.338315.716916.588516.7443

Jurs Wnsa 1

260.597273.872280.701281.903

Jurs Wnsa 2

-1124.89-1182.19-1216.86-1235.21

Jurs Wnsa 3

-69.501-74.3403-75.9781-79.0166

Jurs Wpsa 1

101.514103.613110.669120.773

Jurs Wpsa 3

10.202610.52659.397569.7434

Num Pi Bonds

Tcm Name En

CapiIIary WormwoodWoolly PhilydrumXUAN FU HUAsea-buckthorn

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

1.温化寒痰药(8-8)

Admet Psa 2 D

198.729

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

-0.707-0.723-0.726

Es Sum Ss Nh2

Es Sum Sss Ch

-10.956-8.291-8.312

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.042-0.074

Admet Ext Ppb

-16.1699-16.5161-20.152

Drug Likeness

0.254

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

2224

Num Ring Bonds

Organic Count

Rad Of Gyration

3.921353.94653.97894.03859

Shadow Xyfrac

0.519640.537110.554380.58663

Shadow Xzfrac

0.639490.676210.694970.70652

Shadow Yzfrac

0.609940.66520.697970.70065

Strain Energy

38.3441.1843.4644.13

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

478.111480.127

Molecular Sasa

641.229643.377

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.734615.128915.280115.4371

Shadow Ylength

14.477614.931915.08915.3892

Shadow Zlength

4.599694.627724.864895.74374

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cold-phlegm resolving and warming medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=CC(=C1)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)CO)O)O)O)O

Molecular Savol

566.841567.158

Molecule Weight

478.44

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.47949-3.87122-4.64994

Admet Solubility

-3.62-3.643-3.665

Canonical Smiles

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

5041-82-7isorhamnetin-3-O-glucosideisorhamnetin 3-O-glucosideIsorhamnetin-3-O-beta-D-GlucosideIsorhamnetin 3-glucosideisorhamnetin-3-GluUNII-BI252A6EPLBI252A6EPLisorhamnetin 3-O-beta-D-glucopyranoside

Minimized Energy

1.6416.3416.46.59

Molecular Weight

478.110

Molecular Volume

352.26354.31356.03361.52

Molecular Weight

478.403478.44480.419

Num Macro Chains

Molecular Formula

C22H22O12

Molecular Formula

C22H22O12

Molecular Formula

C22H22O12

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

316.124

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.701-1.837-1.841

Admet Ext Hepatotoxic

-3.74992-5.06614-9.07235

Admet Unknown Alog P98

Molecular Surface Area

437.28441.08

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

195.59195.6

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.4910.492

Admet Ext Ppb Applicability#Md

12.851113.2627

Fda Maximum Daily Dose (Fdamdd)

0.0090.0100.012

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.364318.8718

Admet Ext Ppb Applicability#Mdpvalue

0.0021960.0092120.009213

Molecular Fractional Polar Surface Area

0.4430.447

Admet Ext Hepatotoxic Applicability#Md

10.991511.5966

Admet Ext Cyp2 D6 Applicability#Mdpvalue

00.0000011e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0007850.006367

Quantitative Estimate Of Drug Likeness（Qed）

0.254