IngredientID 11834

Aurantio-obtusin beta-d-glucoside

C23H24O12

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11834
Core Entity Id: 16323
Source Entity Count: 1
Preferred Name: Aurantio-obtusin beta-d-glucoside
Name En
Pubchem Id: 442725
Smiles Canonical: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
Molecular Formula: C23H24O12
Molecular Weight: 492.4330
Inchikey: LQYQYAJWKXDTHR-PHVGODQESA-N
Inchi: InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1
Isomeric Smiles: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
Cas Id
Ob Score
Mol Logp: -0.6225
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 5
Drug Likeness: 0.2650
Polar Surface Area: 192.4300
Molecular Volume: 365.2900
Alogp: 0.6060

Names

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

Name

Aurantio-obtusin beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aurantio-obtusin beta-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aurantio-obtusin beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Aurantio-obtusin beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

炖叶决明

Role

TCM_name

Source

TCMBank

Preferred

Name

DUN YE JUE MING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Obtuseleaf Senna*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

129025-96-3

Role

alias

Source

HERB_v2

Preferred

Name

129025-96-3

Role

alias

Source

itcmdb_public

Preferred

Name

4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

AURANTIO-OBTUSIN-6-O-BETA-D-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

AURANTIO-OBTUSIN-6-O-BETA-D-GLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

Aurantio-obtusin

Role

alias

Source

HERB_v2

Preferred

Name

Aurantio-obtusin |A-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28268

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28268

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464229

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464229

Role

alias

Source

itcmdb_public

Preferred

Name

Gluco-Aurantioobtusin

Role

alias

Source

HERB_v2

Preferred

Name

Glucoaurantio-obtusin

Role

alias

Source

itcmdb_public

Preferred

Name

aurantioobtusin β-d-glucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

炖叶决明DUN YE JUE MINGObtuseleaf Senna*1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione129025-96-34,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranosideA-D-glucosideAURANTIO-OBTUSIN-6-O-BETA-D-GLUCOSIDEAurantio-obtusinAurantio-obtusin |A-D-glucosideCHEBI:28268CHEMBL464229Gluco-AurantioobtusinGlucoaurantio-obtusinaurantioobtusin β-d-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017362

Npass

NPC212290

Tcmid

200930638

Pub Chem

442725

Tcmbank

TCMBANKIN049774

Etcm Ingredient

Aurantio-obtusin beta-D-glucoside

Itcmdb Generated

ITX-INGREDIENT-808B8A153A99

Attributes

Merged source attributes and domain-specific metadata.

4.07158

1.74671

1.86338

Bic

0.73712

Cic

1.0577

Phi

6.8726

Sic

0.79379

Log D

-0.025

Sc 0

Sc 1

Sc 2

Alog P

0.606

Chi 0

25.7647

Chi 1

16.5642

Chi 2

15.249

In Ch I

InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1

Mol Wt

492.4330000000002

Pmi X

257.904

Energy

56.22

Sc 3 C

Sc 3 P

Smiles

[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c3c(C(=O)c(c(OC([H])([H])[H])c(O[H])c(C([H])([H])[H])c4[H])c4C3=O)c(O[H])c2OC([H])([H])[H])[C@]1([H])O[H]

Zagreb

192

Chi 3 C

2.8494

Chi 3 P

14.5519

Chi V 0

18.8813

Chi V 1

10.4785

Chi V 2

8.15037

Kappa 1

28.0194

Kappa 2

11.0065

Kappa 3

4.7074

Mol Log P

-0.6224800000000006

Sc 3 Ch

Alog P Mr

116.632

Chi 3 Ch

Dipole X

2.80531

Dipole Y

12.7023

Dipole Z

0.66415

Iac Mean

1.525

In Ch Ikey

LQYQYAJWKXDTHR-PHVGODQESA-N

Is Chiral

Tcm Name

炖叶决明

Chi V 3 C

1.1985

Chi V 3 P

6.10947

Es Sum D O

26.702

Es Sum T N

E Adj Equ

582.437

E Adj Mag

795.526

Hba Count

Hbd Count

Iac Total

89.9754

Jurs Rasa

0.5386

Jurs Rncg

0.09145

Jurs Rncs

3.86093

Jurs Rpcg

0.09929

Jurs Rpcs

0.74343

Jurs Rpsa

0.46139

Jurs Sasa

650.222

Jurs Tasa

350.213

Jurs Tpsa

300.009

Num Atoms

Num Bonds

Num Rings

Shadow Xy

129.335

Shadow Xz

61.8698

Shadow Yz

33.4339

Shadow Nu

3.79645

Tcm Name2

DUN YE JUE MING

V Adj Equ

410.98

V Adj Mag

474.842

Mol2 Path

/TCM_database/2003_3d_all/738.mol2

Reference

658

Chi V 3 Ch

Dipole Mag

13.0253

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

60.864

Es Sum Ss O

21.228

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.4722

Kappa 2 Am

9.44327

Kappa 3 Am

3.89612

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

2.419

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-2.702

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.496

Es Sum S Ch3

3.893

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-162.822

Jurs Dpsa 3

130.99

Jurs Fnsa 1

0.6252

Jurs Fnsa 2

-2.6903

Jurs Fnsa 3

-0.1706

Jurs Fpsa 1

0.37479

Jurs Fpsa 2

0.75302

Jurs Fpsa 3

0.03085

Jurs Pnsa 1

406.522

Jurs Pnsa 2

-1749.29

Jurs Pnsa 3

-110.925

Jurs Ppsa 1

243.7

Jurs Ppsa 3

20.0645

Jurs Wnsa 1

264.33

Jurs Wnsa 2

-1137.43

Jurs Wnsa 3

-72.1261

Jurs Wpsa 1

158.459

Jurs Wpsa 3

13.0464

Num Pi Bonds

Tcm Name En

Obtuseleaf Senna*

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

-0.7

Es Sum Ss Nh2

Es Sum Sss Ch

-8.047

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.605

Admet Ext Ppb

-16.0876

Drug Likeness

0.265

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

3.83976

Shadow Xyfrac

0.76225

Shadow Xzfrac

0.69956

Shadow Yzfrac

0.74808

Strain Energy

47.5

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

492.127

Molecular Sasa

657.363

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.3238

Shadow Ylength

9.25976

Shadow Zlength

4.82654

Admet Bbb Level

Isomeric Smiles

CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O

Molecular Savol

580.553

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-7.10838

Admet Solubility

-3.98

Canonical Smiles

CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)OC)O

Herb Alias Names

129025-96-3AURANTIO-OBTUSIN-6-O-BETA-D-GLUCOSIDEGluco-AurantioobtusinAurantio-obtusin |A-D-glucosideCHEBI:28268Glucoaurantio-obtusinCHEMBL4642291,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside

Minimized Energy

8.72

Molecular Weight

492.130

Molecular Volume

365.29

Molecular Weight

492.429

Num Macro Chains

Molecular Formula

C23H24O12

Molecular Formula

C23H24O12

Molecular Formula

C23H24O12

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

307.462

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.941

Admet Ext Hepatotoxic

0.319388

Admet Unknown Alog P98

Molecular Surface Area

465.41

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

0.467

Admet Ext Ppb Applicability#Md

11.8464

Fda Maximum Daily Dose (Fdamdd)

0.057

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.5851

Admet Ext Ppb Applicability#Mdpvalue

0.131417

Molecular Fractional Polar Surface Area

0.413

Admet Ext Hepatotoxic Applicability#Md

9.99152

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.091689

Quantitative Estimate Of Drug Likeness（Qed）

0.265