IngredientID 10187

Aloesin

C19H22O9

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Herb: 4Ingredient: 1Target: 5Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10187
Core Entity Id: 14486
Source Entity Count: 1
Preferred Name: Aloesin
Name En
Pubchem Id: 160190
Smiles Canonical: CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1
Molecular Formula: C19H22O9
Molecular Weight: 394.3760
Inchikey: HKIKAXXIWJHWLY-ZIIYPAMZSA-N
Inchi: InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
Isomeric Smiles: CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id: 30861-27-9
Ob Score: 19.3320
Mol Logp: -0.5466
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.4590
Polar Surface Area: 153.7500
Molecular Volume: 298.0600
Alogp: -0.7650

Names

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

Name

Aloesin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aloesin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aloesin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aloesin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

aloesin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

羊蹄

Role

TCM_name

Source

TCMBank

Preferred

Name

Rumex nepalensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

YANG TI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

Role

alias

Source

TCMBank

Preferred

Name

30861-27-9

Role

alias

Source

TCMBank

Preferred

Name

30861-27-9

Role

alias

Source

itcmdb_public

Preferred

Name

30861-27-9

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS134027

Role

alias

Source

TCMBank

Preferred

Name

ALOESIN [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

ALOESIN [MI]

Role

alias

Source

HERB_v2

Preferred

Name

Aloe resin B

Role

alias

Source

HERB_v2

Preferred

Name

Aloe resin B

Role

alias

Source

TCMBank

Preferred

Name

Aloeresin

Role

alias

Source

itcmdb_public

Preferred

Name

Aloeresin

Role

alias

Source

HERB_v2

Preferred

Name

Aloeresin B

Role

alias

Source

itcmdb_public

Preferred

Name

Aloersin B

Role

alias

Source

TCMBank

Preferred

Name

C08994

Role

alias

Source

TCMBank

Preferred

Name

NSC 631262

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 631262

Role

alias

Source

HERB_v2

Preferred

Name

NSC631262

Role

alias

Source

TCMBank

Preferred

Name

UNII-Y27M69Y8ES

Role

alias

Source

HERB_v2

Preferred

Name

UNII-Y27M69Y8ES

Role

alias

Source

itcmdb_public

Preferred

Name

Y27M69Y8ES

Role

alias

Source

itcmdb_public

Preferred

Name

Y27M69Y8ES

Role

alias

Source

HERB_v2

Preferred

Name

aloesin

Role

alias

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

斑纹芦荟

Role

TCM_name

Source

TCMBank

Preferred

Name

BAN WEN LU HUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese AIoe Dried juice

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

羊蹄Rumex nepalensisYANG TI2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone30861-27-94H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-5-methyl-2-(2-oxopropyl)-7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneAIDS134027ALOESIN [MI]Aloe resin BAloeresinAloeresin BAloersin BC08994NSC 631262NSC631262UNII-Y27M69Y8ESY27M69Y8ES7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal斑纹芦荟BAN WEN LU HUIChinese AIoe Dried juice

Cross References

Trusted external identifiers retained for this final record.

Cas

30861-27-9

Herb

HBIN015304

Tcmid

979

Tcmsp

MOL005047

Sym Map

SMIT06865

Tcm Id

1223212233

Pub Chem

160190364666

Tcmbank

TCMBANKIN045890TCMBANKIN055043

Etcm Ingredient

Aloesin

Itcmdb Generated

ITX-INGREDIENT-204C06E56BE8ITX-INGREDIENT-1C22C172066D

Attributes

Merged source attributes and domain-specific metadata.

4.08361

2.03106

2.14987

Bic

0.78987

Cic

0.72373

Phi

5.77936

Sic

0.84945

Log D

-0.766

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.765

Chi 0

20.7482

Chi 1

13.15

Chi 2

12.5983

In Ch I

InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

Mol Wt

394.3760000000001

Pmi X

344.275

Cas Id

30861-27-9

Energy

34.03

Sc 3 C

Sc 3 P

Smiles

c1([H])c(C([H])([H])[H])c(C(=O)C([H])=C(C([H])([H])C(=O)C([H])([H])[H])O2)c2c([C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c1O[H]

Zagreb

150

37 Flag

Chi 3 C

2.55788

Chi 3 P

10.4902

Chi V 0

15.3247

Chi V 1

8.74439

Chi V 2

7.03563

C Count

Kappa 1

22.68

Kappa 2

9.01333

Kappa 3

4.39646

Mol Log P

-0.5465800000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

96.622

Chi 3 Ch

Dipole X

5.91871

Dipole Y

6.53146

Dipole Z

-0.09093

Iac Mean

1.4969

In Ch Ikey

HKIKAXXIWJHWLY-ZIIYPAMZSA-N

Is Chiral

Ob Score

19.33219.33214319.33214305

Suppress

Tcm Name

羊蹄

Chi V 3 C

1.10364

Chi V 3 P

4.8668

Es Sum D O

24.01

Es Sum T N

E Adj Equ

422.096

E Adj Mag

584.267

Hba Count

Hbd Count

Iac Total

74.8454

Jurs Rasa

0.54739

Jurs Rncg

0.11975

Jurs Rncs

3.77245

Jurs Rpcg

0.13804

Jurs Rpcs

0.96691

Jurs Rpsa

0.4526

Jurs Sasa

544.479

Jurs Tasa

298.043

Jurs Tpsa

246.436

Num Atoms

Num Bonds

Num Rings

Shadow Xy

106

Shadow Xz

45.0742

Shadow Yz

39.624

Shadow Nu

3.09378

Tcm Name2

Rumex nepalensis

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex nepalensis/Structure/aloesin.mol2

Reference

2, 534, 660

Chi V 3 Ch

Dipole Mag

8.81473

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

50.344

Es Sum Ss O

11.207

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.7465

Kappa 2 Am

7.79996

Kappa 3 Am

3.68688

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

1.292

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.038

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.185

Es Sum Dss C

-0.616

Es Sum S Ch3

2.913

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-246.919

Jurs Dpsa 3

104.076

Jurs Fnsa 1

0.72674

Jurs Fnsa 2

-2.38827

Jurs Fnsa 3

-0.1676

Jurs Fpsa 1

0.27325

Jurs Fpsa 2

0.37723

Jurs Fpsa 3

0.02355

Jurs Pnsa 1

395.699

Jurs Pnsa 2

-1300.36

Jurs Pnsa 3

-91.2525

Jurs Ppsa 1

148.78

Jurs Ppsa 3

12.8234

Jurs Wnsa 1

215.45

Jurs Wnsa 2

-708.02

Jurs Wnsa 3

-49.6851

Jurs Wpsa 1

81.0077

Jurs Wpsa 3

6.98206

Num Pi Bonds

Tcm Name En

YANG TI

Level1 Name

7.止血药(25-26)

Level2 Name

1.凉血止血药(8-9)

Admet Psa 2 D

156.539

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

-0.793

Es Sum Ss Nh2

Es Sum Sss Ch

-7.509

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.765

Admet Ext Ppb

-11.011

Drug Likeness

0.459

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

3.10273

Shadow Xyfrac

0.64219

Shadow Xzfrac

0.74102

Shadow Yzfrac

0.74269

Strain Energy

27.8

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

394.126

Molecular Sasa

561.861

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.7181

Shadow Ylength

12.0322

Shadow Zlength

4.43408

Level1 Name En

hemostatic medicinal

Level2 Name En

blood-cooling hemostatic medicinal

Admet Bbb Level

Isomeric Smiles

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

Molecular Savol

493.9

Molecule Weight

394.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.77352

Admet Solubility

-1.252

Canonical Smiles

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O

Herb Alias Names

30861-27-9Aloe resin BAloeresin BAloeresinUNII-Y27M69Y8ESY27M69Y8ESALOESIN [MI]NSC 6312627-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Minimized Energy

6.23

Molecular Weight

394.130

Molecular Volume

298.06

Molecular Weight

394.373

Num Macro Chains

Molecular Formula

C19H22O9

Molecular Formula

C19H22O9

Molecular Formula

C19H22O9

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

259.899

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.863

Admet Ext Hepatotoxic

-3.40562

Admet Unknown Alog P98

Molecular Surface Area

378.88

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

153.75

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.462

Admet Ext Ppb Applicability#Md

13.3044

Fda Maximum Daily Dose (Fdamdd)

0.010

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.1747

Admet Ext Ppb Applicability#Mdpvalue

0.001878

Molecular Fractional Polar Surface Area

0.405

Admet Ext Hepatotoxic Applicability#Md

12.3023

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

4.5e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.459