IngredientID 13492

Calycosin-7-o-beta-d-glucopyranoside

C22H22O10

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Herb: 7Ingredient: 1Target: 7Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13492
Core Entity Id: 18166
Source Entity Count: 1
Preferred Name: Calycosin-7-o-beta-d-glucopyranoside
Name En
Pubchem Id: 5318267
Smiles Canonical: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C22H22O10
Molecular Weight: 446.4080
Inchikey: WACBUPFEGWUGPB-MIUGBVLSSA-N
Inchi: InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score: 10.0515
Mol Logp: 0.3529
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.3700
Polar Surface Area: 155.1300
Molecular Volume: 332.0200
Alogp: 0.4360

Names

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

Name

3'-Hydroxy-4--Methoxyisoflavone-7-O-Beta-D-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Calycosin 7-O-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside; calycosin-7-O-beta-D-glucoside; Calycosin-7-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3'-Hydroxy-4--Methoxyisoflavone-7-O-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3'-hydroxy-4'-methoxyisoflavone-7-o-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3'-hydroxy-4'-methoxyisoflavone-7-o-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Calycosin-7-O-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Calycosin-7-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Calycosin-7-Oglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Calycosin-7-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Calycosin-7-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

calycosin-7-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

沙菀子

Role

TCM_name

Source

TCMBank

Preferred

Name

SHA WAN ZI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

20633-67-4

Role

alias

Source

HERB_v2

Preferred

Name

20633-67-4

Role

alias

Source

itcmdb_public

Preferred

Name

247AW3A88C

Role

alias

Source

itcmdb_public

Preferred

Name

247AW3A88C

Role

alias

Source

HERB_v2

Preferred

Name

3'-hydroxy-4'-methoxyisoflavone-7-o-beta-d-glucoside

Role

alias

Source

TCMBank

Preferred

Name

3'-hydroxy-4'-methoxyisoflavone-7-o-β-d-glucoside

Role

alias

Source

TCMBank

Preferred

Name

3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

3-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

A-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

CALYCOSIN 7-O-BETA-D-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

CALYCOSIN 7-O-BETA-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Calycosin 7-O-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Calycosin 7-O-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Calycosin 7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Calycosin 7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Calycosin 7-o-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Calycosin-7-O-

Role

alias

Source

HERB_v2

Preferred

Name

Calycosin-7-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Calycosin-7-O-|A-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Calycosin-7-O-β-D- glucoside

Role

alias

Source

TCMBank

Preferred

Name

UNII-247AW3A88C

Role

alias

Source

HERB_v2

Preferred

Name

UNII-247AW3A88C

Role

alias

Source

itcmdb_public

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3'-Hydroxy-4--Methoxyisoflavone-7-O-Beta-D-GlucosideCalycosin 7-O-Glucoside3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucoside; calycosin-7-O-beta-D-glucoside; Calycosin-7-O-beta-D-glucopyranosideCalycosin-7-Oglucoside沙菀子SHA WAN ZI20633-67-4247AW3A88C3'-hydroxy-4'-methoxyisoflavone-7-o-β-d-glucoside3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one3-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone3-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenoneA-D-glucosideCALYCOSIN 7-O-BETA-D-GLUCOPYRANOSIDECalycosin 7-O-glucopyranosideCalycosin 7-o-beta-D-glucosideCalycosin-7-O-Calycosin-7-O-beta-D-glucosideCalycosin-7-O-|A-D-glucosideCalycosin-7-O-β-D- glucosideUNII-247AW3A88C13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

20633-67-4

Herb

HBIN008667HBIN008668HBIN019427HBIN019428

Npass

NPC229729

Tcmid

10412250633122139080

Tcmsp

MOL000418MOL009289MOL009290

Sym Map

SMIT03026SMIT10442SMIT10443SMIT18762SMIT22795SMIT22803

Tcm Id

8092

Pub Chem

5318267

Tcmbank

TCMBANKIN008466TCMBANKIN012954TCMBANKIN020709TCMBANKIN051940TCMBANKIN061497

Etcm Ingredient

3'-Hydroxy-4'-methoxyisoflavone-7-O-beta-D-glucosideCalycosin-7-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-1F06AC3549EEITX-INGREDIENT-31212A6B824BITX-INGREDIENT-4BFEAC618FF2ITX-INGREDIENT-67186CAFA1F2ITX-INGREDIENT-8B1A7987DB94ITX-INGREDIENT-B3E034F5C684ITX-INGREDIENT-DED4928195F6ITX-INGREDIENT-F0CC99B86ABF

Attributes

Merged source attributes and domain-specific metadata.

4.14031

1.46631

1.55958

Bic

0.76301

Cic

0.85968

Phi

6.48855

Sic

0.82806

Log D

0.431

Sc 0

Sc 1

Sc 2

Type

Blood ingredientsOther ingredients

Alog P

0.436

Chi 0

22.9908

Chi 1

15.3329

Chi 2

13.8992

In Ch I

InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Mol Wt

446.4080000000001

Pmi X

166.961177.567187.077

Energy

35.6141.342.38

Sc 3 C

Sc 3 P

Smiles

COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)Oc1(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC([H])=C(c3c([H])c(O[H])c(OC([H])([H])[H])c([H])c3[H])C4=O)c4c([H])c1[H]c1([H])c(C(=O)C(c2c([H])c([H])c(OC([H])([H])[H])c(O[H])c2[H])=C([H])O3)c3c([H])c(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O4)c1[H]c1([H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(OC([H])=C(c3c([H])c(O[H])c(OC([H])([H])[H])c([H])c3[H])C4=O)c4c1[H]

Zagreb

172

37 Flag

Chi 3 C

2.31512

Chi 3 P

12.8005

Chi V 0

16.9126

Chi V 1

9.73831

Chi V 2

7.33822

C Count

Kappa 1

25.1037

Kappa 2

10.7266

Kappa 3

5.17754

Mol Log P

0.3528999999999994

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

108.022

Chi 3 Ch

Dipole X

-0.21968-0.22053-3.21708

Dipole Y

-4.997742.959643.09989

Dipole Z

-0.01167-0.169040.56936

Iac Mean

1.5061

In Ch Ikey

WACBUPFEGWUGPB-MIUGBVLSSA-N

Is Chiral

Ob Score

10.051479710.0514797;5.48852946410.05148; 5.488529; 41.59968141.5996809741.6

Suppress

Tcm Name

沙菀子蒙古黄芪黄耆

Chi V 3 C

0.93912

Chi V 3 P

5.33661

Es Sum D O

12.941

Es Sum T N

E Adj Equ

506.637

E Adj Mag

680.587

Hba Count

Hbd Count

Iac Total

81.3297

Jurs Rasa

0.529330.533240.5417

Jurs Rncg

0.10623

Jurs Rncs

4.598455.395215.41797

Jurs Rpcg

0.12995

Jurs Rpcs

0.878820.972981.03576

Jurs Rpsa

0.458290.466750.47066

Jurs Sasa

633.575636.054640.456

Jurs Tasa

336.688341.518343.209

Jurs Tpsa

290.366298.938299.366

Num Atoms

Num Bonds

Num Rings

Shadow Xy

118.874119.235119.374

Shadow Xz

67.380667.482971.1024

Shadow Yz

28.526928.986730.3297

Shadow Nu

4.481434.70614.75032

Tcm Name2

MENG GU HUANG QI膜荚黄耆Astragalus membranaceus;蒙古黄耆Astragalus mongholicus

V Adj Equ

368.406

V Adj Mag

429.05

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/膜荚黄耆Astragalus membranaceus/structure/3D/Calycosin-7-O-beta-D-glucopyranoside.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/calycosin-7-O-beta-D-glucopyranoside.mol2/TCM_database/2003_3d_all/4097.mol2

Reference

2660

Chi V 3 Ch

Dipole Mag

2.972653.159395.94365

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

49.131

Es Sum Ss O

21.472

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.6757

Kappa 2 Am

9.15666

Kappa 3 Am

4.26753

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

8.878

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.208

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.253

Es Sum Dss C

-0.104

Es Sum S Ch3

1.419

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-150.158-162.663-192.548

Jurs Dpsa 3

126.562128.556129.124

Jurs Fnsa 1

0.617220.627860.65195

Jurs Fnsa 2

-2.2866-2.32602-2.41525

Jurs Fnsa 3

-0.17243-0.17387-0.176

Jurs Fpsa 1

0.348040.372130.38277

Jurs Fpsa 2

0.52980.566460.58266

Jurs Fpsa 3

0.026110.027320.02774

Jurs Pnsa 1

395.307399.358413.061

Jurs Pnsa 2

-1464.46-1479.47-1530.24

Jurs Pnsa 3

-109.247-111.353-111.944

Jurs Ppsa 1

220.513236.696245.149

Jurs Ppsa 3

16.611717.315517.7705

Jurs Wnsa 1

253.176254.013261.705

Jurs Wnsa 2

-937.923-941.023-969.519

Jurs Wnsa 3

-69.2159-71.2024-71.3167

Jurs Wpsa 1

139.712150.551157.007

Jurs Wpsa 3

10.565910.970611.3812

Num Pi Bonds

Tcm Name En

Astragalus rootMongolian Milkvetch SHA WAN ZI

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)2.补阳药(22-23)

Admet Psa 2 D

157.098

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

-0.583

Es Sum Ss Nh2

Es Sum Sss Ch

-7.121

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.436

Admet Ext Ppb

-16.4732

Drug Likeness

0.37

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

4.227154.255744.3079

Shadow Xyfrac

0.650880.65110.6573

Shadow Xzfrac

0.743860.754710.77896

Shadow Yzfrac

0.739130.741960.75429

Strain Energy

37.8337.8740.06

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

446.121

Molecular Sasa

624.21

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.147820.286121.0562

Shadow Ylength

8.588899.037719.09226

Shadow Zlength

4.270464.474244.49584

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinalyang-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Molecular Savol

551.455

Molecule Weight

446.44

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.28782

Admet Solubility

-2.503

Canonical Smiles

COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

Minimized Energy

-2.261.244.55

Molecular Weight

446.120

Molecular Volume

332.02333.39

Molecular Weight

446.4446.404

Molecule Formula

C22H22O10

Num Macro Chains

Molecular Formula

C22H22O10

Molecular Formula

C22H22O10

Molecular Formula

C22H22O10

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

245.121

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.875

Admet Ext Hepatotoxic

-1.30921

Admet Unknown Alog P98

Molecular Surface Area

415.33

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

155.13155.14

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.392

Admet Ext Ppb Applicability#Md

12.331912.332

Fda Maximum Daily Dose (Fdamdd)

0.0140.022

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.32

Admet Ext Ppb Applicability#Mdpvalue

0.0423030.042314

Molecular Fractional Polar Surface Area

0.373

Admet Ext Hepatotoxic Applicability#Md

10.7285

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000141

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.014177

Quantitative Estimate Of Drug Likeness（Qed）

0.370