IngredientID 2389

Asperulosidic acid

C18H24O12

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Herb: 8Ingredient: 1Target: 7Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2389
Core Entity Id: 5843
Source Entity Count: 1
Preferred Name: Asperulosidic acid
Name En
Pubchem Id: 11968867
Smiles Canonical: CC(=O)OCC1=C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12
Molecular Formula: C18H24O12
Molecular Weight: 432.3780
Inchikey: DGDWCRWJRNMRKX-DILZHRMZSA-N
Inchi: InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
Isomeric Smiles: CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id: 25374-68-9
Ob Score: 55.5559
Mol Logp: -2.7759
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.1870
Polar Surface Area: 192.4300
Molecular Volume: 322.7600
Alogp: -2.9470

Names

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

Name

Asperulosidic Acid_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Asperulosidic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Asperulosidic Acid_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Asperulosidic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Asperulosidic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Asperulosidic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asperulosidic acid_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Asperulosidic acid_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

asperulosidic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

asperulosidic acid_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白花蛇舌草

Role

TCM_name

Source

TCMBank

Preferred

Name

Oldenlandia diffusa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

25368-11-0

Role

alias

Source

HERB_v2

Preferred

Name

25368-11-0

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_001484

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_001484

Role

alias

Source

HERB_v2

Preferred

Name

Asperuloside acid

Role

alias

Source

itcmdb_public

Preferred

Name

Asperuloside acid

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:167730

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:167730

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL460030

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL460030

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201315882

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201315882

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000737

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000737

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL422107

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL422107

Role

alias

Source

HERB_v2

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

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

海巴戟; 白花蛇舌草

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI BA JI; BAI HUA SHE SHE CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indianmulberry; Spreading Hedyitis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Asperuloside Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

asperuloside acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Asperulosidic Acid_Qt白花蛇舌草Oldenlandia diffusa(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid25368-11-0ACon1_001484Asperuloside acidCHEBI:167730CHEMBL460030DTXSID201315882MEGxp0_000737SCHEMBL4221072.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal海巴戟; 白花蛇舌草HAI BA JI; BAI HUA SHE SHE CAOIndianmulberry; Spreading Hedyitis

Cross References

Trusted external identifiers retained for this final record.

Cas

25374-68-9

Herb

HBIN017140HBIN017143HBIN017137

Npass

NPC77262

Tcmid

189430635

Tcmsp

MOL009540MOL010592MOL010593

Sym Map

SMIT10659SMIT11613SMIT11614SMIT14396SMIT19099

Tcm Id

21689

Pub Chem

11968867

Tcmbank

TCMBANKIN007868TCMBANKIN047012TCMBANKIN053603TCMBANKIN059039

Etcm Ingredient

Asperulosidic acidasperuloside acid

Itcmdb Generated

ITX-INGREDIENT-0CAFAD14BC2AITX-INGREDIENT-67A0A2C9E6F5ITX-INGREDIENT-1937DE3C7E77ITX-INGREDIENT-19AA1C03E4AB

Attributes

Merged source attributes and domain-specific metadata.

3.78989

1.7413

1.88433

Bic

0.73306

Cic

1.11699

Phi

7.14098

Sic

0.77236

Log D

-4.4

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-2.947

Chi 0

22.1624

Chi 1

14.15

Chi 2

13.3214

In Ch I

InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

Mol Wt

432.3780000000001

Pmi X

504.77

Cas Id

25374-68-9

Energy

44.51

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])C(OC([H])([H])C1=C([H])[C@@]([H])(O[H])[C@]2([H])[C@@]1([H])[C@@]([H])(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])OC([H])=C2C(O[H])=O)=O

Zagreb

158

37 Flag

Chi 3 C

2.5796

Chi 3 P

11.0822

Chi V 0

15.8978

Chi V 1

9.22106

Chi V 2

7.28017

C Count

Kappa 1

24.6387

Kappa 2

10.2924

Kappa 3

5.16796

Mol Log P

-2.775899999999997

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2

Alog P Mr

94.058

Chi 3 Ch

Dipole X

-9.11939

Dipole Y

-1.38752

Dipole Z

-2.64741

Iac Mean

1.53049

In Ch Ikey

DGDWCRWJRNMRKX-DILZHRMZSA-N

Is Chiral

Ob Score

55.55587655.5558760155.5568.7330510728.733051072;22.48433255

Suppress

Tcm Name

白花蛇舌草

Chi V 3 C

1.07421

Chi V 3 P

5.35503

Es Sum D O

22.746

Es Sum T N

E Adj Equ

453.058

E Adj Mag

616.131

Hba Count

Hbd Count

Iac Total

82.6466

Jurs Rasa

0.39641

Jurs Rncg

0.09406

Jurs Rncs

4.73722

Jurs Rpcg

0.15897

Jurs Rpcs

1.34386

Jurs Rpsa

0.60358

Jurs Sasa

615.369

Jurs Tasa

243.941

Jurs Tpsa

371.428

Num Atoms

Num Bonds

Num Rings

Shadow Xy

107.621

Shadow Xz

52.4947

Shadow Yz

51.1055

Shadow Nu

2.38207

Tcm Name2

HAI BA JI; BAI HUA SHE SHE CAO

V Adj Equ

333.051

V Adj Mag

384

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白花蛇舌草/Structure/asperulosidic acid.mol2

Reference

7, 4542

Chi V 3 Ch

Dipole Mag

9.59672

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

59.117

Es Sum Ss O

21.254

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.0909

Kappa 2 Am

9.27766

Kappa 3 Am

4.554

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.247

Es Sum Dss C

-1.803

Es Sum S Ch3

1.185

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-145.843

Jurs Dpsa 3

142.799

Jurs Fnsa 1

0.61849

Jurs Fnsa 2

-2.58755

Jurs Fnsa 3

-0.20067

Jurs Fpsa 1

0.3815

Jurs Fpsa 2

0.69202

Jurs Fpsa 3

0.03138

Jurs Pnsa 1

380.606

Jurs Pnsa 2

-1592.29

Jurs Pnsa 3

-123.486

Jurs Ppsa 1

234.763

Jurs Ppsa 3

19.3125

Jurs Wnsa 1

234.213

Jurs Wnsa 2

-979.849

Jurs Wnsa 3

-75.9895

Jurs Wpsa 1

144.466

Jurs Wpsa 3

11.8843

Num Pi Bonds

Tcm Name En

Oldenlandia diffusa

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

195.214

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

-0.917

Es Sum Ss Nh2

Es Sum Sss Ch

-12.167

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-2.947

Admet Ext Ppb

-22.501

Drug Likeness

0.187

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

3.31021

Shadow Xyfrac

0.54768

Shadow Xzfrac

0.62535

Shadow Yzfrac

0.61952

Strain Energy

20.29

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

432.127

Molecular Sasa

584.421

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.1408

Shadow Ylength

13.8961

Shadow Zlength

5.93632

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Molecular Savol

511.261

Molecule Weight

270.26432.42

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.77453

Admet Solubility

-0.551

Canonical Smiles

CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

Herb Alias Names

25368-11-0CHEMBL460030(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acidAsperuloside acidSCHEMBL422107MEGxp0_000737ACon1_001484CHEBI:167730DTXSID201315882

Minimized Energy

24.22

Molecular Weight

432.130

Molecular Volume

322.76

Molecular Weight

432.376549.65

Num Macro Chains

Molecular Formula

C18H24O12

Molecular Formula

C18H24O12C32H39NO7

Molecular Formula

C18H24O12C32H39NO7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

11613.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

307.462

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.267

Admet Ext Hepatotoxic

-10.127

Admet Unknown Alog P98

Molecular Surface Area

401.23

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

192.43

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.526

Admet Ext Ppb Applicability#Md

13.2241

Fda Maximum Daily Dose (Fdamdd)

0.031

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.1652

Admet Ext Ppb Applicability#Mdpvalue

0.002533

Molecular Fractional Polar Surface Area

0.479

Admet Ext Hepatotoxic Applicability#Md

10.9881

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.006436

Quantitative Estimate Of Drug Likeness（Qed）

0.187