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Herb: 4Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1996
- Core Entity Id
- 5407
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxyanthraquinone
- Name En
- Pubchem Id
- 11796
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O
- Molecular Formula
- C14H8O3
- Molecular Weight
- 224.2150
- Inchikey
- GCDBEYOJCZLKMC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O
- Cas Id
- 605-32-3
- Ob Score
- 27.4549
- 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
- 161.2000
- Alogp
- 2.5660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxyanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hydroxyanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxyanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxyanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-hydroxy-2,9-anthra-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-HYDROXYANTHRAQUINONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-9,10-anthracenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-9,10-anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-9,10-anthracenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyanthraquinone (2-Hydroxy-9,10-anthracenedione)
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxyanthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxyanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxyanthraquinone, AldrichCPR
Role
alias
Source
TCMBank
Preferred
No
Name
22990P
Role
alias
Source
TCMBank
Preferred
No
Name
27938-76-7
Role
alias
Source
TCMBank
Preferred
No
Name
605-32-3
Role
alias
Source
HERB_v2
Preferred
No
Name
605-32-3
Role
alias
Source
TCMBank
Preferred
No
Name
605-32-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9, 2-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 2-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 2-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 2-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L1Y5I
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BI00
Role
alias
Source
TCMBank
Preferred
No
Name
AK307473
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001588311
Role
alias
Source
TCMBank
Preferred
No
Name
AN-21602
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-33517
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 2-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 2-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 2-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50025601
Role
alias
Source
TCMBank
Preferred
No
Name
BG01526668
Role
alias
Source
TCMBank
Preferred
No
Name
C-12635
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-605-32-3
Role
alias
Source
TCMBank
Preferred
No
Name
CC-10968
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 9186
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37482
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:37482
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37482
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446963
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J2735
Role
alias
Source
TCMBank
Preferred
No
Name
DB-053640
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_29283
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_49327
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_83402
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID4049327
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-085-8
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0033611
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0612578
Role
alias
Source
TCMBank
Preferred
No
Name
GCDBEYOJCZLKMC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROXY-9,10-ANTHRACENEDIONE
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15
Role
alias
Source
TCMBank
Preferred
No
Name
KB-173118
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000016Y5
Role
alias
Source
TCMBank
Preferred
No
Name
LS-20687
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1316158292
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00027374
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00027374
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00027374
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-766-469
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260447-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-2595
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-020893
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL498619
Role
alias
Source
TCMBank
Preferred
No
Name
TR-020893
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0059696
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202901
Role
alias
Source
TCMBank
Preferred
No
Name
W-109568
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03896782
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3896782
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT027989
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Hydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Hydroxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Hydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
羊角藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Indianmulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-hydroxy-2,9-anthra-quinone2-Hydroxy-9,10-anthracenedione2-Hydroxy-9,10-anthraquinone2-Hydroxyanthraquinone (2-Hydroxy-9,10-anthracenedione)2-hydroxyanthra-9,10-quinone2-hydroxyanthracene-9,10-dione2-hydroxyanthraquinone, AldrichCPR22990P27938-76-7605-32-39, 2-hydroxy-9,10-Anthracenedione, 2-hydroxy-AC1L1Y5IACMC-1BI00AK307473AKOS001588311AN-21602ANW-33517Anthraquinone, 2-hydroxy-BDBM50025601BG01526668C-12635CAS-605-32-3CC-10968CCRIS 9186CHEBI:37482CHEMBL446963CTK3J2735DB-053640DSSTox_CID_29283DSSTox_GSID_49327DSSTox_RID_83402DTXSID4049327EINECS 210-085-8EU-0033611FT-0612578GCDBEYOJCZLKMC-UHFFFAOYSA-NHYDROXY-9,10-ANTHRACENEDIONEInChI=1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15KB-173118KS-000016Y5LS-20687MCULE-1316158292MFCD00027374MolPort-001-766-469NCGC00260447-01NSC-2595RTR-020893SCHEMBL498619TR-020893TRA0059696Tox21_202901W-109568ZINC03896782ZINC3896782ZX-AT027989beta-Hydroxyanthraquinone羊角藤YANG JIAO TENGCommon Indianmulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
605-32-3
Herb
HBIN005779
Npass
NPC120545
Tcmid
9791
Tcmsp
MOL009516
Sym Map
SMIT01175
Pub Chem
11796
Tcmbank
TCMBANKIN007724TCMBANKIN053609
Etcm Ingredient
2-Hydroxyanthraquinone
Itcmdb Generated
ITX-INGREDIENT-FFAB5C922906ITX-INGREDIENT-12648AB15B9E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.79334
Jx
2.28838
Jy
2.34422
Bic
0.58746
Cic
1.29411
Phi
1.96616
Sic
0.68339
Log D
2.548
Sc 0
17
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
2.566
Chi 0
11.9912
Chi 1
8.18154
Chi 2
7.57633
In Ch I
InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
Mol Wt
224.215
Pmi X
72.011
Cas Id
605-32-3
Energy
25.17
Sc 3 C
7
Sc 3 P
40
Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O
Zagreb
94
Chi 3 C
1.2179
Chi 3 P
6.79351
Chi V 0
8.80516
Chi V 1
5.19723
Chi V 2
3.93371
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
1.96
Mol Log P
2.167600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.845
Chi 3 Ch
0
Dipole X
1.51202
Dipole Y
2.04472
Dipole Z
-0.00022
Iac Mean
1.36154
In Ch Ikey
GCDBEYOJCZLKMC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.45490827.4549084627.455
Suppress
0
Tcm Name
羊角藤
Admet Bbb
-0.238
Chi V 3 C
0.46527
Chi V 3 P
2.90871
Es Sum D O
24.273
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
2
Hbd Count
1
Iac Total
34.0385
Jurs Rasa
0.6597
Jurs Rncg
0.28629
Jurs Rncs
14.908
Jurs Rpcg
0.32463
Jurs Rpcs
2.50901
Jurs Rpsa
0.34029
Jurs Sasa
373.432
Jurs Tasa
246.357
Jurs Tpsa
127.075
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
63.4679
Shadow Xz
33.3586
Shadow Yz
22.199
Shadow Nu
3.51735
Tcm Name2
YANG JIAO TENG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3973.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.54305
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.376
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.93024
Kappa 2 Am
3.36595
Kappa 3 Am
1.32959
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.963
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.44
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.388
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-286
Jurs Dpsa 3
54.2154
Jurs Fnsa 1
0.88293
Jurs Fnsa 2
-1.11304
Jurs Fnsa 3
-0.134
Jurs Fpsa 1
0.11706
Jurs Fpsa 2
0.06996
Jurs Fpsa 3
0.01118
Jurs Pnsa 1
329.716
Jurs Pnsa 2
-415.644
Jurs Pnsa 3
-50.0393
Jurs Ppsa 1
43.7162
Jurs Ppsa 3
4.17609
Jurs Wnsa 1
123.126
Jurs Wnsa 2
-155.215
Jurs Wnsa 3
-18.6863
Jurs Wpsa 1
16.325
Jurs Wpsa 3
1.55948
Num Pi Bonds
0
Tcm Name En
Common Indianmulberry
Admet Psa 2 D
55.417
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.566
Admet Ext Ppb
0.540483
Drug Likeness
0.636
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.72365
Shadow Xyfrac
0.6365
Shadow Xzfrac
0.82037
Shadow Yzfrac
0.78306
Strain Energy
28.18
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
224.047
Molecular Sasa
381.977
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9593
Shadow Ylength
8.33763
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O
Molecular Savol
343.732
Molecule Weight
224.22
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.87956
Admet Solubility
-3.545
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O
Herb Alias Names
605-32-32-hydroxyanthracene-9,10-dione2-Hydroxy-9,10-anthraquinoneAnthraquinone, 2-hydroxy-9,10-Anthracenedione, 2-hydroxy-beta-Hydroxyanthraquinone2-Hydroxy-9,10-anthracenedioneCHEBI:37482MFCD00027374
Minimized Energy
-3.01
Molecular Weight
224.050
Molecular Volume
161.2
Molecular Weight
224.21
Molecule Formula
C14H8O3
Num Macro Chains
0
Molecular Formula
C14H8O3
Molecular Formula
C14H8O3
Molecular Formula
C14H8O3
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.906
Admet Ext Hepatotoxic
1.21259
Admet Unknown Alog P98
0
Molecular Surface Area
206.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.277
Admet Ext Ppb Applicability#Md
9.98817
Fda Maximum Daily Dose (Fdamdd)
0.408
Admet Ext Hepatotoxic#Prediction
1
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