IngredientID 5978

4h-1-benzopyran-4-one,2-(3-(beta-d-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-

C22H22O13

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Herb: 12Ingredient: 1Target: 1Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5978
Core Entity Id: 9828
Source Entity Count: 1
Preferred Name: 4h-1-benzopyran-4-one,2-(3-(beta-d-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-
Name En
Pubchem Id: 5487255
Smiles Canonical: COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C22H22O13
Molecular Weight: 494.4050
Inchikey: RUJHFBFKZCYVLZ-ROSPJSJWSA-N
Inchi: InChI=1S/C22H22O13/c1-32-11-2-7(21-19(30)17(28)14-9(25)4-8(24)5-10(14)33-21)3-12(15(11)26)34-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16-,18+,20-,22-/m1/s1
Isomeric Smiles: COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id: 123442-26-2
Ob Score: 20.9610
Mol Logp: -0.5303
Num H Donors: 8
Num H Acceptors: 13
Num Rotatable Bonds: 5
Drug Likeness: 0.2240
Polar Surface Area: 215.8200
Molecular Volume: 359.8000
Alogp: -0.3160

Names

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

Name

4H-1-Benzopyran-4-One, 2-(3-(Beta-D-Glucopyranosyloxy)-4-Hydroxy-5-Methoxyphenyl)-3,5,7-Trihydroxy-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4H-1-Benzopyran-4-one, 2-(3-(beta-D-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4h-1-benzopyran-4-one,2-(3-(beta-d-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4h-1-benzopyran-4-one,2-(3-(beta-d-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

123442-26-2

Role

alias

Source

TCMBank

Preferred

Name

123442-26-2

Role

alias

Source

itcmdb_public

Preferred

Name

123442-26-2

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3-(beta-D-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3-(beta-D-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID9076505

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID9076505

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20154014

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20154014

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin-5-O-methyl ether-3-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Isorhamnetin-5-O-methyl ether-3-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Myricomplanoside

Role

alias

Source

HERB_v2

Preferred

Name

Myricomplanoside

Role

alias

Source

itcmdb_public

Preferred

Name

XI161830

Role

alias

Source

HERB_v2

Preferred

Name

XI161830

Role

alias

Source

itcmdb_public

Preferred

Name

myricomplanoside

Role

alias

Source

TCMBank

Preferred

Name

沙菀子

Role

TCM_name

Source

TCMBank

Preferred

Name

SHA WAN ZI

Role

TCM_name_en

Source

TCMBank

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

Name

扁茎黄耆; 扁茎黄芪

Role

TCM_name

Source

TCMBank

Preferred

Name

BIAN JING HUANG QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

FIatstem MiIkvetch

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4H-1-Benzopyran-4-One, 2-(3-(Beta-D-Glucopyranosyloxy)-4-Hydroxy-5-Methoxyphenyl)-3,5,7-Trihydroxy-123442-26-23,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]chromone3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenoneDTXCID9076505DTXSID20154014Isorhamnetin-5-O-methyl ether-3-glucosideMyricomplanosideXI161830沙菀子SHA WAN ZI13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal扁茎黄耆; 扁茎黄芪BIAN JING HUANG QIFIatstem MiIkvetch

Cross References

Trusted external identifiers retained for this final record.

Cas

123442-26-2

Herb

HBIN010406HBIN036135

Npass

NPC184457

Tcmid

15180

Tcmsp

MOL009280

Sym Map

SMIT01520SMIT10436

Tcm Id

2476

Pub Chem

5487255

Tcmbank

TCMBANKIN061455TCMBANKIN015174TCMBANKIN056712

Etcm Ingredient

Myricomplanoside

Itcmdb Generated

ITX-INGREDIENT-CB8DC668234CITX-INGREDIENT-CEE7A2B2C2B1ITX-INGREDIENT-7ED70F880903

Attributes

Merged source attributes and domain-specific metadata.

4.15029

1.6522

1.77294

Bic

0.75137

Cic

0.97899

Phi

7.12063

Sic

0.80913

Log D

-2.142

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.316

Chi 0

25.6016

Chi 1

16.565

Chi 2

15.5053

In Ch I

InChI=1S/C22H22O13/c1-32-11-2-7(21-19(30)17(28)14-9(25)4-8(24)5-10(14)33-21)3-12(15(11)26)34-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16-,18+,20-,22-/m1/s1

Mol Wt

494.4050000000001

Pmi X

600.399

Cas Id

123442-26-2

Energy

37.9

Sc 3 C

Sc 3 P

Smiles

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

Zagreb

190

37 Flag

Chi 3 C

2.92627

Chi 3 P

14.0766

Chi V 0

18.0222

Chi V 1

10.1722

Chi V 2

7.78732

C Count

Kappa 1

28.0194

Kappa 2

11.3961

Kappa 3

5.44

Mol Log P

-0.5303

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

114.322

Chi 3 Ch

Dipole X

-7.30393

Dipole Y

-0.6865

Dipole Z

0.47132

Iac Mean

1.54656

In Ch Ikey

RUJHFBFKZCYVLZ-ROSPJSJWSA-N

Is Chiral

Ob Score

20.96120.96138620.96138622

Suppress

Tcm Name

沙菀子

Chi V 3 C

1.08554

Chi V 3 P

5.549

Es Sum D O

12.665

Es Sum T N

E Adj Equ

575.375

E Adj Mag

778.949

Hba Count

Hbd Count

Iac Total

88.154

Jurs Rasa

0.41182

Jurs Rncg

0.08529

Jurs Rncs

1.16974

Jurs Rpcg

0.11214

Jurs Rpcs

0.81257

Jurs Rpsa

0.58817

Jurs Sasa

626.948

Jurs Tasa

258.192

Jurs Tpsa

368.757

Num Atoms

Num Bonds

Num Rings

Shadow Xy

130.162

Shadow Xz

50.7734

Shadow Yz

43.3109

Shadow Nu

3.43263

Tcm Name2

BIAN JING HUANG QI

V Adj Equ

410.98

V Adj Mag

474.842

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/myricomplanoside.mol2

Reference

123

Chi V 3 Ch

Dipole Mag

7.35124

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

80.201

Es Sum Ss O

21.395

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.4625

Kappa 2 Am

9.7878

Kappa 3 Am

4.5204

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

4.212

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-2.969

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-2.364

Es Sum S Ch3

1.197

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-215.388

Jurs Dpsa 3

149.682

Jurs Fnsa 1

0.67177

Jurs Fnsa 2

-3.09967

Jurs Fnsa 3

-0.20857

Jurs Fpsa 1

0.32822

Jurs Fpsa 2

0.65327

Jurs Fpsa 3

0.03017

Jurs Pnsa 1

421.168

Jurs Pnsa 2

-1943.33

Jurs Pnsa 3

-130.762

Jurs Ppsa 1

205.78

Jurs Ppsa 3

18.9197

Jurs Wnsa 1

264.051

Jurs Wnsa 2

-1218.37

Jurs Wnsa 3

-81.9813

Jurs Wpsa 1

129.014

Jurs Wpsa 3

11.8616

Num Pi Bonds

Tcm Name En

SHA WAN ZI

Level1 Name

13.补虚药(60-62)

Level2 Name

2.补阳药(22-23)

Admet Psa 2 D

219.545

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

-0.713

Es Sum Ss Nh2

Es Sum Sss Ch

-8.128

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.316

Admet Ext Ppb

-16.8431

Drug Likeness

0.224

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

4.13874

Shadow Xyfrac

0.60459

Shadow Xzfrac

0.69531

Shadow Yzfrac

0.69056

Strain Energy

39.82

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

494.106

Molecular Sasa

650.864

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.8322

Shadow Ylength

13.5981

Shadow Zlength

4.61226

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Molecular Savol

575.973

Molecule Weight

494.44

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.68692

Admet Solubility

-4.246

Canonical Smiles

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

Herb Alias Names

Myricomplanoside123442-26-2DTXSID20154014Isorhamnetin-5-O-methyl ether-3-glucoside3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one4H-1-Benzopyran-4-one, 2-(3-(beta-D-glucopyranosyloxy)-4-hydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-oneDTXCID9076505XI161830

Minimized Energy

-1.92

Molecular Weight

494.110

Molecular Volume

359.8

Molecular Weight

494.4

Molecule Formula

C22H22O13

Num Macro Chains

Molecular Formula

C22H22O13

Molecular Formula

C22H22O13

Molecular Formula

C22H22O13

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

351.626

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.44

Admet Ext Hepatotoxic

-1.76582

Admet Unknown Alog P98

Molecular Surface Area

448.58

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

215.82

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.54

Admet Ext Ppb Applicability#Md

13.4463

Fda Maximum Daily Dose (Fdamdd)

0.013

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

19.6979

Admet Ext Ppb Applicability#Mdpvalue

0.001088

Molecular Fractional Polar Surface Area

0.481

Admet Ext Hepatotoxic Applicability#Md

11.5279

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001013

Quantitative Estimate Of Drug Likeness（Qed）

0.224