IngredientID 25912

Mesuaxanthone b

C13H8O5

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25912
Core Entity Id: 31994
Source Entity Count: 1
Preferred Name: Mesuaxanthone b
Name En
Pubchem Id: 5281652
Smiles Canonical: C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O
Molecular Formula: C13H8O5
Molecular Weight: 244.2020
Inchikey: QVQLOWQNIFSVLU-UHFFFAOYSA-N
Inchi: InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H
Isomeric Smiles: C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O
Cas Id
Ob Score
Mol Logp: 2.0630
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 0
Drug Likeness: 0.4160
Polar Surface Area: 86.9900
Molecular Volume: 167.7200
Alogp: 2.2380

Names

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

Name

Mesuaxanthone b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mesuaxanthone b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

mesuaxanthone b

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,5,6-Trihydroxyxanthone

Role

alias

Source

HERB_v2

Preferred

Name

1,5,6-Trihydroxyxanthone

Role

alias

Source

itcmdb_public

Preferred

Name

1,5,6-trihydroxyxanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,5,6-trihydroxyxanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

5042-03-5

Role

alias

Source

itcmdb_public

Preferred

Name

5042-03-5

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQYTJ

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQYTJ

Role

alias

Source

itcmdb_public

Preferred

Name

C10082

Role

alias

Source

HERB_v2

Preferred

Name

C10082

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:6786

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6786

Role

alias

Source

itcmdb_public

Preferred

Name

MESUAXANTHONE-B

Role

alias

Source

itcmdb_public

Preferred

Name

MESUAXANTHONE-B

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL149545

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL149545

Role

alias

Source

HERB_v2

Preferred

Name

SureCN149545

Role

alias

Source

HERB_v2

Preferred

Name

SureCN149545

Role

alias

Source

itcmdb_public

Preferred

Name

1,5,6-trihydroxyxanthone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

地耳草

Role

TCM_name

Source

TCMBank

Preferred

Name

hypericum japonicum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

铁力木; 藤黄科; 非洲黄果木; 海棠果

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI GUO; TIE LI MU; Garcinia sp. (Clusiaceae); FEI ZHOU HUANG GUO MU; HAI TANG GUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Mesua; African Mammey Apple; Kalofilum

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,5,6-Trihydroxyxanthone1,5,6-trihydroxyxanthen-9-one5042-03-5AC1NQYTJC10082CHEBI:6786MESUAXANTHONE-BSCHEMBL149545SureCN149545地耳草hypericum japonicum4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal铁力木; 藤黄科; 非洲黄果木; 海棠果HAI GUO; TIE LI MU; Garcinia sp. (Clusiaceae); FEI ZHOU HUANG GUO MU; HAI TANG GUOCommon Mesua; African Mammey Apple; Kalofilum

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034806

Tcmid

13802

Pub Chem

5281652

Tcmbank

TCMBANKIN020106TCMBANKIN019850TCMBANKIN056503

Etcm Ingredient

1,5,6-trihydroxyxanthone

Itcmdb Generated

ITX-INGREDIENT-688626F8582CITX-INGREDIENT-73160AA62DC1ITX-INGREDIENT-1DFA178033FF

Attributes

Merged source attributes and domain-specific metadata.

3.3502

2.20564

2.31301

Bic

0.70458

Cic

0.81971

Phi

2.28911

Sic

0.80342

Log D

1.824

Sc 0

Sc 1

Sc 2

Alog P

2.238

Chi 0

12.8614

Chi 1

8.59222

Chi 2

8.08189

In Ch I

InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H

Mol Wt

244.202

Pmi X

81.9612

Energy

29.71

Sc 3 C

Sc 3 P

Smiles

C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O

Zagreb

100

37 Flag

Chi 3 C

1.40624

Chi 3 P

7.37135

Chi V 0

9.04488

Chi V 1

5.18789

Chi V 2

3.89144

C Count

Kappa 1

13.005

Kappa 2

4.83555

Kappa 3

2.07679

Mol Log P

2.063000000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

61.898

Chi 3 Ch

Dipole X

1.06889

Dipole Y

1.49825

Dipole Z

-4e-05

Iac Mean

1.48061

In Ch Ikey

QVQLOWQNIFSVLU-UHFFFAOYSA-N

Is Chiral

Tcm Name

地耳草

Admet Bbb

-0.865

Chi V 3 C

0.48065

Chi V 3 P

2.79813

Es Sum D O

12.159

Es Sum T N

E Adj Equ

243.936

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

38.4961

Jurs Rasa

0.53317

Jurs Rncg

0.19347

Jurs Rncs

7.54586

Jurs Rpcg

0.22667

Jurs Rpcs

1.64241

Jurs Rpsa

0.46682

Jurs Sasa

385.048

Jurs Tasa

205.297

Jurs Tpsa

179.751

Num Atoms

Num Bonds

Num Rings

Shadow Xy

65.9033

Shadow Xz

33.2338

Shadow Yz

20.8621

Shadow Nu

3.51207

Tcm Name2

HAI GUO; TIE LI MU; Garcinia sp. (Clusiaceae); FEI ZHOU HUANG GUO MU; HAI TANG GUO

V Adj Equ

174.706

V Adj Mag

212.877

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/地耳草/structure/1,5,6-trihydroxyxanthone.mol2

Reference

658, 660, 1210

Chi V 3 Ch

Dipole Mag

1.84046

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

28.703

Es Sum Ss O

5.349

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.064

Kappa 2 Am

3.72413

Kappa 3 Am

1.50283

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

6.929

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.85

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.459

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-275.395

Jurs Dpsa 3

71.2561

Jurs Fnsa 1

0.85761

Jurs Fnsa 2

-1.59595

Jurs Fnsa 3

-0.16897

Jurs Fpsa 1

0.14238

Jurs Fpsa 2

0.12599

Jurs Fpsa 3

0.01609

Jurs Pnsa 1

330.222

Jurs Pnsa 2

-614.518

Jurs Pnsa 3

-65.0585

Jurs Ppsa 1

54.8264

Jurs Ppsa 3

6.19752

Jurs Wnsa 1

127.151

Jurs Wnsa 2

-236.619

Jurs Wnsa 3

-25.0507

Jurs Wpsa 1

21.1108

Jurs Wpsa 3

2.38634

Num Pi Bonds

Tcm Name En

hypericum japonicum

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

3.利水退黄药(5-5)

Admet Psa 2 D

88.677

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.238

Admet Ext Ppb

-1.51379

Drug Likeness

0.416

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

2.79546

Shadow Xyfrac

0.70458

Shadow Xzfrac

0.81851

Shadow Yzfrac

0.78333

Strain Energy

31.32

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

244.037

Molecular Sasa

392.564

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.9415

Shadow Ylength

7.8328

Shadow Zlength

3.40011

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and anti-icteric medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O

Molecular Savol

352.904

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.3914

Admet Solubility

-2.853

Canonical Smiles

C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O)O

Herb Alias Names

1,5,6-TrihydroxyxanthoneMESUAXANTHONE-B5042-03-51,5,6-trihydroxyxanthen-9-oneCHEBI:6786C10082AC1NQYTJSureCN149545SCHEMBL149545

Minimized Energy

-1.61

Molecular Weight

244.040

Molecular Volume

167.72

Molecular Weight

244.2 g/mol

Num Macro Chains

Molecular Formula

C13H8O5

Molecular Formula

C13H8O5

Molecular Formula

C13H8O5

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

156.026

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.48

Admet Ext Hepatotoxic

1.96969

Admet Unknown Alog P98

Molecular Surface Area

215.82

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

86.99

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.397

Admet Ext Ppb Applicability#Md

10.4169

Fda Maximum Daily Dose (Fdamdd)

0.139

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.85558

Admet Ext Ppb Applicability#Mdpvalue

0.770666

Molecular Fractional Polar Surface Area

0.403

Admet Ext Hepatotoxic Applicability#Md

8.15056

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.143532

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.842069

Quantitative Estimate Of Drug Likeness（Qed）

0.416