IngredientID 21762

Hydroxyanthraquinone

C14H8O3

Relationship Network

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Herb: 8Ingredient: 1Target: 12Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21762
Core Entity Id: 27375
Source Entity Count: 1
Preferred Name: Hydroxyanthraquinone
Name En
Pubchem Id: 8512
Smiles Canonical: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
Molecular Formula: C14H8O3
Molecular Weight: 224.2150
Inchikey: BTLXPCBPYBNQNR-UHFFFAOYSA-N
Inchi: InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
Isomeric Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O
Cas Id: 129-43-1
Ob Score: 21.4496
Mol Logp: 2.1676
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6360
Polar Surface Area: 54.3700
Molecular Volume: 160.8600
Alogp: 2.5660

Names

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

Name

Hydroxyanthraquinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hydroxyanthraquinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hydroxyanthraquinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

α-Hydroxyanthraquinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

BA JI TIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Medicinal Indianmulberry

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-HYDROXYANTHRAQUINONE

Role

alias

Source

HERB_v2

Preferred

Name

1-Hydroxy anthraquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1-Hydroxy-9,10-anthraquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1-Hydroxy-9,10-anthraquinone

Role

alias

Source

HERB_v2

Preferred

Name

1-Hydroxyanthrachinon

Role

alias

Source

HERB_v2

Preferred

Name

1-Hydroxyanthrachinon

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

129-43-1

Role

alias

Source

HERB_v2

Preferred

Name

129-43-1

Role

alias

Source

itcmdb_public

Preferred

Name

9,10-Anthracenedione, 1-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

9,10-Anthracenedione, 1-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

Anthraquinone, 1-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Anthraquinone, 1-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Hydroxyanthraquinone

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Hydroxyanthraquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1,10-Anthracenedione, 9-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

1-Hydroxyanthra-9,10-quinone #

Role

alias

Source

TCMBank

Preferred

Name

1-Hydroxyanthra-9,10-quinone, AldrichCPR

Role

alias

Source

TCMBank

Preferred

Name

1-Hydroxyanthrachinon [Czech]

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-10-anthracenedione

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-9,10-anthracenedione

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-9,10-dihydroanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1-hydroxy-anthraquinon

Role

alias

Source

TCMBank

Preferred

Name

1-oxidanylanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

10-anthracenedione,1-hydroxy-9

Role

alias

Source

TCMBank

Preferred

Name

129H431

Role

alias

Source

TCMBank

Preferred

Name

23077-99-8

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxyanthraquinone

Role

alias

Source

TCMBank

Preferred

Name

4CH-014563

Role

alias

Source

TCMBank

Preferred

Name

9, 1-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

9-HYDROXYANTHRACENE-1,10-DIONE

Role

alias

Source

TCMBank

Preferred

Name

9-hydroxy-1,10-anthraquinone

Role

alias

Source

TCMBank

Preferred

Name

A805939

Role

alias

Source

TCMBank

Preferred

Name

AC1L1R5P

Role

alias

Source

TCMBank

Preferred

Name

ACMC-1BT7T

Role

alias

Source

TCMBank

Preferred

Name

AJ-46464

Role

alias

Source

TCMBank

Preferred

Name

AK-57203

Role

alias

Source

TCMBank

Preferred

Name

AKOS015856426

Role

alias

Source

TCMBank

Preferred

Name

AN-43639

Role

alias

Source

TCMBank

Preferred

Name

ANW-19128

Role

alias

Source

TCMBank

Preferred

Name

AX8059040

Role

alias

Source

TCMBank

Preferred

Name

Ambcb5134246

Role

alias

Source

TCMBank

Preferred

Name

BDBM50025501

Role

alias

Source

TCMBank

Preferred

Name

BG01526671

Role

alias

Source

TCMBank

Preferred

Name

BRN 1912751

Role

alias

Source

TCMBank

Preferred

Name

BTLXPCBPYBNQNR-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

C-35429

Role

alias

Source

TCMBank

Preferred

Name

C02980

Role

alias

Source

TCMBank

Preferred

Name

CBDivE_013840

Role

alias

Source

TCMBank

Preferred

Name

CC-04623

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 3694

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28877

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL501834

Role

alias

Source

TCMBank

Preferred

Name

CS-W000838

Role

alias

Source

TCMBank

Preferred

Name

CTK0J5861

Role

alias

Source

TCMBank

Preferred

Name

CTK3J2539

Role

alias

Source

TCMBank

Preferred

Name

DTXSID1020722

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-946-7

Role

alias

Source

TCMBank

Preferred

Name

FT-0730299

Role

alias

Source

TCMBank

Preferred

Name

GS-3366

Role

alias

Source

TCMBank

Preferred

Name

HSDB 7145

Role

alias

Source

TCMBank

Preferred

Name

I08-1081

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15

Role

alias

Source

TCMBank

Preferred

Name

Jsp001799

Role

alias

Source

TCMBank

Preferred

Name

KB-66266

Role

alias

Source

TCMBank

Preferred

Name

KS-00000Z2X

Role

alias

Source

TCMBank

Preferred

Name

LFU129OE9H

Role

alias

Source

TCMBank

Preferred

Name

LS-7444

Role

alias

Source

TCMBank

Preferred

Name

M-8246

Role

alias

Source

TCMBank

Preferred

Name

MCULE-6359940891

Role

alias

Source

TCMBank

Preferred

Name

MFCD00058946

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-132-411

Role

alias

Source

TCMBank

Preferred

Name

NSC 8640

Role

alias

Source

TCMBank

Preferred

Name

P224

Role

alias

Source

TCMBank

Preferred

Name

RTR-004067

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL145303

Role

alias

Source

TCMBank

Preferred

Name

ST2408786

Role

alias

Source

TCMBank

Preferred

Name

TR-004067

Role

alias

Source

TCMBank

Preferred

Name

UNII-LFU129OE9H

Role

alias

Source

TCMBank

Preferred

Name

W-108363

Role

alias

Source

TCMBank

Preferred

Name

WLN: L C666 BV IVJ DQ

Role

alias

Source

TCMBank

Preferred

Name

ZINC3875850

Role

alias

Source

TCMBank

Preferred

Name

Alpha-Hydroxyanthraquinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Medicinal lndianmulberry

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-Hydroxy-Anthraquinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-hydroxyanthraquinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

巴戟天

Role

TCM_name

Source

TCMBank

Preferred

Name

Morinda officinalis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

1- hydroxyl-7hydroxymethylanthraquinone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

α-HydroxyanthraquinoneBA JI TIANMedicinal Indianmulberry1-HYDROXYANTHRAQUINONE1-Hydroxy anthraquinone1-Hydroxy-9,10-anthraquinone1-Hydroxyanthrachinon1-hydroxyanthracene-9,10-dione129-43-19,10-Anthracenedione, 1-hydroxy-Anthraquinone, 1-hydroxy-alpha-Hydroxyanthraquinone1,10-Anthracenedione, 9-hydroxy-1-Hydroxyanthra-9,10-quinone #1-Hydroxyanthra-9,10-quinone, AldrichCPR1-Hydroxyanthrachinon [Czech]1-hydroxy-10-anthracenedione1-hydroxy-9,10-anthracenedione1-hydroxy-9,10-dihydroanthracene-9,10-dione1-hydroxy-anthracene-9,10-dione1-hydroxy-anthraquinon1-oxidanylanthracene-9,10-dione10-anthracenedione,1-hydroxy-9129H43123077-99-84-hydroxyanthraquinone4CH-0145639, 1-hydroxy-9-HYDROXYANTHRACENE-1,10-DIONE9-hydroxy-1,10-anthraquinoneA805939AC1L1R5PACMC-1BT7TAJ-46464AK-57203AKOS015856426AN-43639ANW-19128AX8059040Ambcb5134246BDBM50025501BG01526671BRN 1912751BTLXPCBPYBNQNR-UHFFFAOYSA-NC-35429C02980CBDivE_013840CC-04623CCRIS 3694CHEBI:28877CHEMBL501834CS-W000838CTK0J5861CTK3J2539DTXSID1020722EINECS 204-946-7FT-0730299GS-3366HSDB 7145I08-1081InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15Jsp001799KB-66266KS-00000Z2XLFU129OE9HLS-7444M-8246MCULE-6359940891MFCD00058946MolPort-002-132-411NSC 8640P224RTR-004067SCHEMBL145303ST2408786TR-004067UNII-LFU129OE9HW-108363WLN: L C666 BV IVJ DQZINC3875850Medicinal lndianmulberry1-Hydroxy-Anthraquinone巴戟天Morinda officinalis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal1- hydroxyl-7hydroxymethylanthraquinone

Cross References

Trusted external identifiers retained for this final record.

Cas

129-43-1

Herb

HBIN029697HBIN015553HBIN002648HBIN002654

Npass

NPC300274

Tcmid

3114837038400289790

Tcmsp

MOL009506

Sym Map

SMIT10628SMIT15808SMIT19239SMIT20228

Pub Chem

8512

Tcmbank

TCMBANKIN044028TCMBANKIN058386TCMBANKIN056119TCMBANKIN013476TCMBANKIN061957

Etcm Ingredient

1-Hydroxy anthraquinone

Itcmdb Generated

ITX-INGREDIENT-AF516745F428ITX-INGREDIENT-5FA91EE9BC37ITX-INGREDIENT-0E208151B1DFITX-INGREDIENT-7CA8B6CBFD24ITX-INGREDIENT-840491824FB3

Attributes

Merged source attributes and domain-specific metadata.

2.82218

2.32974

2.38855

Bic

0.59353

Cic

1.26528

Phi

1.96616

Sic

0.69044

Log D

2.137

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.566

Chi 0

11.9912

Chi 1

8.19837

Chi 2

7.47979

In Ch I

InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

Mol Wt

224.215

Pmi X

85.5237

Cas Id

129-43-1

Energy

25.2

Sc 3 C

Sc 3 P

Smiles

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O

Zagreb

37 Flag

Chi 3 C

1.13996

Chi 3 P

6.85639

Chi V 0

8.80516

Chi V 1

5.20322

Chi V 2

3.90353

C Count

Kappa 1

12.0554

Kappa 2

4.59183

Kappa 3

1.86555

Mol Log P

2.1676

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

62.845

Chi 3 Ch

Dipole X

-0.67847

Dipole Y

1.9059

Dipole Z

-0.00007

Iac Mean

1.36154

In Ch Ikey

BTLXPCBPYBNQNR-UHFFFAOYSA-N

Is Chiral

Ob Score

21.4496396221.45

Suppress

Tcm Name

巴戟天

Admet Bbb

-0.238

Chi V 3 C

0.44561

Chi V 3 P

2.93046

Es Sum D O

24.304

Es Sum T N

E Adj Equ

224.729

E Adj Mag

325.212

Hba Count

Hbd Count

Iac Total

34.0385

Jurs Rasa

0.71017

Jurs Rncg

0.27683

Jurs Rncs

10.5003

Jurs Rpcg

0.30658

Jurs Rpcs

2.44358

Jurs Rpsa

0.28982

Jurs Sasa

365.26

Jurs Tasa

259.399

Jurs Tpsa

105.86

Num Atoms

Num Bonds

Num Rings

Shadow Xy

62.7534

Shadow Xz

30.4853

Shadow Yz

22.1074

Shadow Nu

3.20715

Tcm Name2

BA JI TIAN

V Adj Equ

162.275

V Adj Mag

199.421

Mol2 Path

/TCM_database/2007_3d_all/09791.mol2

Reference

6, 228

Chi V 3 Ch

Dipole Mag

2.02306

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.697

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

9.93024

Kappa 2 Am

3.36595

Kappa 3 Am

1.26183

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

11.191

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.988

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.515

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-278.31

Jurs Dpsa 3

49.0275

Jurs Fnsa 1

0.88097

Jurs Fnsa 2

-1.14603

Jurs Fnsa 3

-0.12206

Jurs Fpsa 1

0.11902

Jurs Fpsa 2

0.07634

Jurs Fpsa 3

0.01217

Jurs Pnsa 1

321.785

Jurs Pnsa 2

-418.596

Jurs Pnsa 3

-44.5817

Jurs Ppsa 1

43.4747

Jurs Ppsa 3

4.44578

Jurs Wnsa 1

117.535

Jurs Wnsa 2

-152.896

Jurs Wnsa 3

-16.2839

Jurs Wpsa 1

15.8796

Jurs Wpsa 3

1.62386

Num Pi Bonds

Tcm Name En

Medicinal Indianmulberry

Level1 Name

13.补虚药(60-62)

Level2 Name

2.补阳药(22-23)

Admet Psa 2 D

55.417

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

2.566

Admet Ext Ppb

-2.36355

Drug Likeness

0.636

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

2.60524

Shadow Xyfrac

0.69307

Shadow Xzfrac

0.82222

Shadow Yzfrac

0.78306

Strain Energy

28.18

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

224.047

Molecular Sasa

381.977

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.9046

Shadow Ylength

8.30323

Shadow Zlength

3.40009

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O

Molecular Savol

343.732

Molecule Weight

224.22

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.08133

Admet Solubility

-3.536

Canonical Smiles

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O

Herb Alias Names

1-HYDROXYANTHRAQUINONE129-43-11-hydroxyanthracene-9,10-dione1-Hydroxy anthraquinone9,10-Anthracenedione, 1-hydroxy-1-Hydroxy-9,10-anthraquinone1-HydroxyanthrachinonAnthraquinone, 1-hydroxy-alpha-Hydroxyanthraquinone

Minimized Energy

-2.98

Molecular Weight

224.050

Molecular Volume

160.86

Molecular Weight

224.21 g/mol

Num Macro Chains

Molecular Formula

C14H8O3

Molecular Formula

C14H8O3

Molecular Formula

C14H8O3

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

105.831

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.857

Admet Ext Hepatotoxic

4.72511

Admet Unknown Alog P98

Molecular Surface Area

206.56

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

54.37

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.277

Admet Ext Ppb Applicability#Md

9.98817

Fda Maximum Daily Dose (Fdamdd)

0.118

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.564

Admet Ext Ppb Applicability#Mdpvalue

0.907357

Molecular Fractional Polar Surface Area

0.263

Admet Ext Hepatotoxic Applicability#Md

8.70717

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.210588

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.605635

Quantitative Estimate Of Drug Likeness（Qed）

0.636