IngredientID 28903

Paederosidic acid

C18H24O12S

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28903
Core Entity Id: 35312
Source Entity Count: 1
Preferred Name: Paederosidic acid
Name En
Pubchem Id: 138107913
Smiles Canonical: CSC(=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: C18H24O12S
Molecular Weight: 464.4450
Inchikey: ICTKKPLVSHVNDV-FCVLBCLDSA-N
Inchi: InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
Isomeric Smiles: CSC(=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
Ob Score
Mol Logp: -1.8394
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.1900
Polar Surface Area: 217.7300
Molecular Volume: 339.9100
Alogp: -1.7450

Names

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

Name

Paederosidic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Paederosidic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Paederosidic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

paederosidic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

paederosidic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

鸡屎藤

Role

TCM_name

Source

TCMBank

Preferred

Name

Paederia scandens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulfanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulfanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulphanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-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

(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-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

18842-98-3

Role

alias

Source

HERB_v2

Preferred

Name

18842-98-3

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, (1S,4aS,5S,7aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, (1S,4aS,5S,7aS)-

Role

alias

Source

HERB_v2

Preferred

Name

paederosidicacid

Role

alias

Source

TCMBank

Preferred

Name

6.消食药(8-8)

Role

level1_name

Source

TCMBank

Preferred

Name

digestant medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

鸡屎藤Paederia scandens(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulfanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylic acid(1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulphanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-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 acid18842-98-3Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, (1S,4aS,5S,7aS)-paederosidicacid6.消食药(8-8)digestant medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038585

Tcmid

1650632841

Sym Map

SMIT25974

Pub Chem

13810791321592249

Tcmbank

TCMBANKIN038014

Etcm Ingredient

paederosidic acid

Itcmdb Generated

ITX-INGREDIENT-6E4A9913F9F4

Attributes

Merged source attributes and domain-specific metadata.

3.87323

1.72665

1.8718

Bic

0.7435

Cic

1.08096

Phi

7.87991

Sic

0.7818

Log D

-3.199

Sc 0

Sc 1

Sc 2

Type

Blood ingredients

Alog P

-1.745

Chi 0

22.8695

Chi 1

14.688

Chi 2

13.441

In Ch I

InChI=1S/C18H24O12S/c1-31-18(26)28-4-6-2-8(20)11-7(15(24)25)5-27-16(10(6)11)30-17-14(23)13(22)12(21)9(3-19)29-17/h2,5,8-14,16-17,19-23H,3-4H2,1H3,(H,24,25)/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

Mol Wt

464.4450000000002

Pmi X

671.003

Energy

30.71

Sc 3 C

Sc 3 P

Smiles

[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O2)OC([H])=C(C(O[H])=O)[C@]([H])([C@@]([H])(O[H])C([H])=C3C([H])([H])OC(SC([H])([H])[H])=O)[C@]13[H]

Zagreb

162

37 Flag

Chi 3 C

2.46003

Chi 3 P

11.6946

Chi V 0

17.1226

Chi V 1

10.5582

Chi V 2

7.98429

C Count

Kappa 1

25.6198

Kappa 2

10.9505

Kappa 3

5.39944

Mol Log P

-1.839399999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

Alog P Mr

102.125

Chi 3 Ch

Dipole X

-4.92474

Dipole Y

-2.98946

Dipole Z

-4.4429

Iac Mean

1.63377

In Ch Ikey

ICTKKPLVSHVNDV-FCVLBCLDSA-N

Is Chiral

Suppress

Tcm Name

鸡屎藤

Chi V 3 C

1.09294

Chi V 3 P

5.88747

Es Sum D O

23.12

Es Sum T N

E Adj Equ

468.574

E Adj Mag

632.156

Hba Count

Hbd Count

Iac Total

89.8575

Jurs Rasa

0.44189

Jurs Rncg

0.09304

Jurs Rncs

3.8881

Jurs Rpcg

0.17308

Jurs Rpcs

1.54674

Jurs Rpsa

0.5581

Jurs Sasa

619.158

Jurs Tasa

273.605

Jurs Tpsa

345.553

Num Atoms

Num Bonds

Num Rings

Shadow Xy

114.568

Shadow Xz

48.588

Shadow Yz

51.0599

Shadow Nu

2.81913

V Adj Equ

346.895

V Adj Mag

398.93

Mol2 Path

/TCM_database/6.消食药(8-8)/鸡屎藤/structure/paederosidic acid.mol2

Reference

2561, 2562

Chi V 3 Ch

Dipole Mag

7.27523

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

59.3

Es Sum Ss O

21.423

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

24.2857

Kappa 2 Am

10.0585

Kappa 3 Am

4.8645

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

2.254

Es Sum Dss C

-1.804

Es Sum S Ch3

1.516

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-274.259

Jurs Dpsa 3

135.533

Jurs Fnsa 1

0.72147

Jurs Fnsa 2

-3.05158

Jurs Fnsa 3

-0.18771

Jurs Fpsa 1

0.27852

Jurs Fpsa 2

0.51694

Jurs Fpsa 3

0.03119

Jurs Pnsa 1

446.709

Jurs Pnsa 2

-1889.41

Jurs Pnsa 3

-116.218

Jurs Ppsa 1

172.45

Jurs Ppsa 3

19.3155

Jurs Wnsa 1

276.583

Jurs Wnsa 2

-1169.84

Jurs Wnsa 3

-71.9572

Jurs Wpsa 1

106.774

Jurs Wpsa 3

11.9593

Num Pi Bonds

Tcm Name En

Paederia scandens

Level1 Name

6.消食药(8-8)

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

-0.928

Es Sum Ss Nh2

Es Sum Sss Ch

-12.215

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-1.745

Admet Ext Ppb

-20.9688

Drug Likeness

0.19

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

3.37719

Shadow Xyfrac

0.57194

Shadow Xzfrac

0.6838

Shadow Yzfrac

0.64148

Strain Energy

12.84

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

464.099

Molecular Sasa

615.085

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.3724

Shadow Ylength

14.9798

Shadow Zlength

5.31361

Level1 Name En

digestant medicinal

Admet Bbb Level

Isomeric Smiles

CSC(=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

544.421

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.21819

Admet Solubility

-1.973

Canonical Smiles

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

Herb Alias Names

18842-98-3(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-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 acidCyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, (1S,4aS,5S,7aS)-(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulfanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4AS,5R,7as)-5-hydroxy-7-((((methylsulphanyl)carbonyl)oxy)methyl)-1-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylic acid(1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate(1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulphanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate(1S,4AS,5R,7as)-5-hydroxy-7-({[(methylsulphanyl)carbonyl]oxy}methyl)-1-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid

Minimized Energy

17.87

Molecular Weight

464.100

Molecular Volume

339.91

Molecular Weight

464.441

Molecule Formula

C18H24O12S

Num Macro Chains

Molecular Formula

C18H24O12S

Molecular Formula

C18H24O12S

Molecular Formula

C18H24O12S

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

336.019

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.483

Admet Ext Hepatotoxic

-9.50111

Admet Unknown Alog P98

Molecular Surface Area

427.83

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

217.73

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.546

Admet Ext Ppb Applicability#Md

14.8092

Fda Maximum Daily Dose (Fdamdd)

0.031

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.1318

Admet Ext Ppb Applicability#Mdpvalue

2e-06

Molecular Fractional Polar Surface Area

0.508

Admet Ext Hepatotoxic Applicability#Md

13.5118

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.190