IngredientID 29212

Patulitrin

C22H22O13

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29212
Core Entity Id: 35657
Source Entity Count: 1
Preferred Name: Patulitrin
Name En
Pubchem Id: 5320435
Smiles Canonical: COc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
Molecular Formula: C22H22O13
Molecular Weight: 494.4050
Inchikey: AFCDXKGLUDDXCK-LMTLLXHESA-N
Inchi: InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1
Isomeric Smiles: COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id: 19833-25-1
Ob Score: 1.6210
Mol Logp: -0.5303
Num H Donors: 8
Num H Acceptors: 13
Num Rotatable Bonds: 5
Drug Likeness: 0.2090
Polar Surface Area: 215.8200
Molecular Volume: 365.6300
Alogp: -0.3160

Names

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

Name

Patulitrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Patulitrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Patulitrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Patulitrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Patulitrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

旋覆花

Role

TCM_name

Source

TCMBank

Preferred

Name

Inula Britannica

Role

TCM_name2

Source

TCMBank

Preferred

Name

XUAN FU HUA

Role

TCM_name_en

Source

TCMBank

Preferred

Name

19833-25-1

Role

alias

Source

itcmdb_public

Preferred

Name

19833-25-1

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-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

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-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

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

6-Methoxyquercetin 7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

6-Methoxyquercetin 7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

6-Methoxyquercetin 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

6-Methoxyquercetin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_001820

Role

alias

Source

TCMBank

Preferred

Name

ACon1_001820

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_001820

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL480855

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL480855

Role

alias

Source

HERB_v2

Preferred

Name

Patuletin 7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Patuletin 7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Patuletin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Patuletin 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

QDS9V72Z7E

Role

alias

Source

itcmdb_public

Preferred

Name

QDS9V72Z7E

Role

alias

Source

HERB_v2

Preferred

Name

patulitrin

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

Aliases

Additional names normalized into the restored final schema.

旋覆花Inula BritannicaXUAN FU HUA19833-25-12-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone6-Methoxyquercetin 7-O-glucoside6-Methoxyquercetin 7-glucosideACon1_001820CHEMBL480855Patuletin 7-O-glucosidePatuletin 7-glucosideQDS9V72Z7E9.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 medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

19833-25-1

Herb

HBIN038963

Tcmid

25366

Tcmsp

MOL013021

Sym Map

SMIT13727

Tcm Id

21140

Pub Chem

532043590659219

Tcmbank

TCMBANKIN050462

Etcm Ingredient

Patulitrin

Itcmdb Generated

ITX-INGREDIENT-2511FBE19A54

Attributes

Merged source attributes and domain-specific metadata.

4.28614

1.6493

1.77113

Bic

0.77597

Cic

0.84313

Phi

7.12063

Sic

0.83562

Log D

-1.021

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.316

Chi 0

25.6016

Chi 1

16.5818

Chi 2

15.3871

In Ch I

InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1

Mol Wt

494.4050000000001

Pmi X

297.025

Cas Id

19833-25-1

Energy

77.32

Sc 3 C

Sc 3 P

Smiles

C1(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[H])C(c3c(O1)c([H])c(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c(OC([H])([H])[H])c3O[H])=O

Zagreb

190

37 Flag

Chi 3 C

2.84271

Chi 3 P

14.3214

Chi V 0

18.0222

Chi V 1

10.1782

Chi V 2

7.75723

C Count

Kappa 1

28.0194

Kappa 2

11.3961

Kappa 3

5.3065

Mol Log P

-0.5303000000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

114.322

Chi 3 Ch

Dipole X

6.26465

Dipole Y

0.11603

Dipole Z

1.07143

Iac Mean

1.54656

In Ch Ikey

AFCDXKGLUDDXCK-LMTLLXHESA-N

Is Chiral

Ob Score

1.6211.6211041.621104458

Suppress

Tcm Name

旋覆花

Chi V 3 C

1.06765

Chi V 3 P

5.58679

Es Sum D O

12.845

Es Sum T N

E Adj Equ

575.375

E Adj Mag

778.949

Hba Count

Hbd Count

Iac Total

88.154

Jurs Rasa

0.41508

Jurs Rncg

0.08431

Jurs Rncs

3.46925

Jurs Rpcg

0.10899

Jurs Rpcs

0.73713

Jurs Rpsa

0.58491

Jurs Sasa

646.467

Jurs Tasa

268.336

Jurs Tpsa

378.131

Num Atoms

Num Bonds

Num Rings

Shadow Xy

128.447

Shadow Xz

63.1183

Shadow Yz

32.5413

Shadow Nu

4.36147

Tcm Name2

Inula Britannica

V Adj Equ

410.98

V Adj Mag

474.842

Mol2 Path

/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/Patulitrin.mol2

Chi V 3 Ch

Dipole Mag

6.35667

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

79.916

Es Sum Ss O

21.54

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.4625

Kappa 2 Am

9.7878

Kappa 3 Am

4.40577

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

4.48

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-3.285

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-2.354

Es Sum S Ch3

1.135

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-235.872

Jurs Dpsa 3

153.897

Jurs Fnsa 1

0.68243

Jurs Fnsa 2

-3.18514

Jurs Fnsa 3

-0.211

Jurs Fpsa 1

0.31756

Jurs Fpsa 2

0.6506

Jurs Fpsa 3

0.02705

Jurs Pnsa 1

441.17

Jurs Pnsa 2

-2059.09

Jurs Pnsa 3

-136.404

Jurs Ppsa 1

205.297

Jurs Ppsa 3

17.4923

Jurs Wnsa 1

285.202

Jurs Wnsa 2

-1331.13

Jurs Wnsa 3

-88.1809

Jurs Wpsa 1

132.718

Jurs Wpsa 3

11.3082

Num Pi Bonds

Tcm Name En

XUAN FU HUA

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

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

-0.707

Es Sum Ss Nh2

Es Sum Sss Ch

-8.075

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

-19.3096

Drug Likeness

0.209

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

4.32218

Shadow Xyfrac

0.6524

Shadow Xzfrac

0.69

Shadow Yzfrac

0.72086

Strain Energy

51.39

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

19.9742

Shadow Ylength

9.85693

Shadow Zlength

4.57969

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=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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

-5.46012

Admet Solubility

-4.253

Canonical Smiles

COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

19833-25-1Patuletin 7-glucoside2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-onePatuletin 7-O-glucosideQDS9V72Z7E6-Methoxyquercetin 7-glucosideCHEMBL480855ACon1_0018206-Methoxyquercetin 7-O-glucoside

Minimized Energy

25.93

Molecular Weight

494.110

Molecular Volume

365.63

Molecular Weight

494.402

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

-1.407

Admet Ext Hepatotoxic

-3.20875

Admet Unknown Alog P98

Molecular Surface Area

448.54

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

13.5095

Fda Maximum Daily Dose (Fdamdd)

0.005

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.291

Admet Ext Ppb Applicability#Mdpvalue

0.000847

Molecular Fractional Polar Surface Area

0.481

Admet Ext Hepatotoxic Applicability#Md

11.1836

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0034

Quantitative Estimate Of Drug Likeness（Qed）

0.209