Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10960
- Core Entity Id
- 15347
- Source Entity Count
- 1
- Preferred Name
- Anthragallol
- Name En
- Pubchem Id
- 11768
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O
- Molecular Formula
- C14H8O5
- Molecular Weight
- 256.2130
- Inchikey
- AHKDJQYHVWSRLT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5788
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5310
- Polar Surface Area
- 94.8300
- Molecular Volume
- 177.6700
- Alogp
- 2.0820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anthragallol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anthragallol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anthragallol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anthragallol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3-Trihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Trihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-trihydroxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-trihydroxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
602-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
602-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarine Brown HD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarine Brown HD
Role
alias
Source
HERB_v2
Preferred
No
Name
Alizarine Brown R
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarine Brown R
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthracene Brown G
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthracene Brown G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthracene brown
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthracene brown
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthragallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthragallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antragallol
Role
alias
Source
HERB_v2
Preferred
No
Name
Antragallol
Role
alias
Source
itcmdb_public
Preferred
No
Name
土连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Hymenodictyon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3-Trihydroxyanthraquinone1,2,3-trihydroxyanthracene-9,10-dione602-64-2Alizarine Brown HDAlizarine Brown RAnthracene Brown GAnthracene brownAnthragallic acidAntragallol土连翘TU LIAN QIAOTall Hymenodictyon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016283
Npass
NPC203063
Tcmid
1359
Pub Chem
11768
Tcmbank
TCMBANKIN020176TCMBANKIN055116
Etcm Ingredient
Anthragallol
Itcmdb Generated
ITX-INGREDIENT-21D95BBA5F24ITX-INGREDIENT-146144826AA8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.22109
Jx
2.33146
Jy
2.41679
Bic
0.66305
Cic
1.02683
Phi
2.36264
Sic
0.75827
Log D
1.413
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
2.082
Chi 0
13.7317
Chi 1
9.01974
Chi 2
8.50282
In Ch I
InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
Mol Wt
256.213
Pmi X
97.567
Energy
25.8
Sc 3 C
9
Sc 3 P
47
Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O
Zagreb
106
Chi 3 C
1.52486
Chi 3 P
7.98039
Chi V 0
9.54488
Chi V 1
5.48376
Chi V 2
4.21929
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.08601
Mol Log P
1.5788
Sc 3 Ch
0
Alog P Mr
66.233
Chi 3 Ch
0
Dipole X
2.41817
Dipole Y
3.353
Dipole Z
-0.00062
Iac Mean
1.46182
In Ch Ikey
AHKDJQYHVWSRLT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
土连翘
Admet Bbb
-1.046
Chi V 3 C
0.55742
Chi V 3 P
3.14212
Es Sum D O
24.446
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
39.4693
Jurs Rasa
0.51405
Jurs Rncg
0.18952
Jurs Rncs
8.97572
Jurs Rpcg
0.2144
Jurs Rpcs
1.70889
Jurs Rpsa
0.48594
Jurs Sasa
394.674
Jurs Tasa
202.882
Jurs Tpsa
191.792
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
69.8222
Shadow Xz
33.2733
Shadow Yz
22.1756
Shadow Nu
3.50439
Tcm Name2
TU LIAN QIAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/524.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
4.13403
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
28.64
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7337
Kappa 2 Am
3.82575
Kappa 3 Am
1.46506
Num Hdonors
3
Num Chains
5
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
7.183
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.237
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.034
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
-277.292
Jurs Dpsa 3
77.6483
Jurs Fnsa 1
0.85129
Jurs Fnsa 2
-1.60851
Jurs Fnsa 3
-0.18023
Jurs Fpsa 1
0.1487
Jurs Fpsa 2
0.13646
Jurs Fpsa 3
0.01652
Jurs Pnsa 1
335.983
Jurs Pnsa 2
-634.835
Jurs Pnsa 3
-71.1283
Jurs Ppsa 1
58.6909
Jurs Ppsa 3
6.52002
Jurs Wnsa 1
132.604
Jurs Wnsa 2
-250.553
Jurs Wnsa 3
-28.0725
Jurs Wpsa 1
23.1637
Jurs Wpsa 3
2.57328
Num Pi Bonds
0
Tcm Name En
Tall Hymenodictyon
Admet Psa 2 D
97.048
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
3
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
5
Num H Donors
3
Admet Alog P98
2.082
Admet Ext Ppb
-0.040562
Drug Likeness
0.531
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.94065
Shadow Xyfrac
0.70119
Shadow Xzfrac
0.82129
Shadow Yzfrac
0.78042
Strain Energy
29.04
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
256.037
Molecular Sasa
401.248
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9153
Shadow Ylength
8.35705
Shadow Zlength
3.4001
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O
Molecular Savol
361.997
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.10605
Admet Solubility
-2.821
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O
Herb Alias Names
602-64-2Anthracene brownAnthragallic acid1,2,3-TrihydroxyanthraquinoneAntragallol1,2,3-trihydroxyanthracene-9,10-dioneAlizarine Brown HDAlizarine Brown RAnthracene Brown G
Minimized Energy
-3.24
Molecular Weight
256.040
Molecular Volume
177.67
Molecular Weight
256.21 g/mol
Num Macro Chains
0
Molecular Formula
C14H8O5
Molecular Formula
C14H8O5
Molecular Formula
C14H8O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.858
Admet Ext Hepatotoxic
1.70596
Admet Unknown Alog P98
0
Molecular Surface Area
229.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.44
Admet Ext Ppb Applicability#Md
10.6132
Fda Maximum Daily Dose (Fdamdd)
0.070
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5766
Admet Ext Ppb Applicability#Mdpvalue
0.683668
Molecular Fractional Polar Surface Area
0.413
Admet Ext Hepatotoxic Applicability#Md
9.73821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000076
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.152628
Quantitative Estimate Of Drug Likeness（Qed）
0.544