Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 10Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10783
- Core Entity Id
- 15149
- Source Entity Count
- 1
- Preferred Name
- Anf
- Name En
- Pubchem Id
- 10731
- Smiles Canonical
- C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O
- Molecular Formula
- C14H10O
- Molecular Weight
- 194.2330
- Inchikey
- AUKRYONWZHRJRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H
- Isomeric Smiles
- C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O
- Cas Id
- 529-86-2
- Ob Score
- 32.3817
- Mol Logp
- 3.6986
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5410
- Polar Surface Area
- 20.2300
- Molecular Volume
- 148.1700
- Alogp
- 3.4040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ANF
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anf
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anf
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anf
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-ANTHRANOL
Role
alias
Source
TCMBank
Preferred
No
Name
15PF96Z0OC
Role
alias
Source
HERB_v2
Preferred
No
Name
15PF96Z0OC
Role
alias
Source
itcmdb_public
Preferred
No
Name
15PF96Z0OC
Role
alias
Source
TCMBank
Preferred
No
Name
2bjm
Role
alias
Source
TCMBank
Preferred
No
Name
529-86-2
Role
alias
Source
TCMBank
Preferred
No
Name
529-86-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-86-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Anthracenol
Role
alias
Source
TCMBank
Preferred
No
Name
9-Anthracenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Anthracenol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Anthracenol (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
9-Anthranol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Anthranol
Role
alias
Source
TCMBank
Preferred
No
Name
9-Anthranol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Anthrol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Anthrol
Role
alias
Source
TCMBank
Preferred
No
Name
9-Anthrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Anthrol (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxyanthracene
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Hydroxyanthracene
Role
alias
Source
TCMBank
Preferred
No
Name
9-Hydroxyanthracene
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L1VTQ
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-29220
Role
alias
Source
TCMBank
Preferred
No
Name
AK151481
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015856314
Role
alias
Source
TCMBank
Preferred
No
Name
ANF
Role
alias
Source
TCMBank
Preferred
No
Name
AUKRYONWZHRJRE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AX8288083
Role
alias
Source
TCMBank
Preferred
No
Name
Anthracene, 9-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthracene, 9-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthracene, 9-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthranol
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthranol
Role
alias
Source
TCMBank
Preferred
No
Name
Anthranol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:40753
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1H1705
Role
alias
Source
TCMBank
Preferred
No
Name
DB-022052
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50200952
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0765569
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00044528
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-020-014-315
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 39886
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-39886
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-39886
Role
alias
Source
itcmdb_public
Preferred
No
Name
SC-67278
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL437148
Role
alias
Source
TCMBank
Preferred
No
Name
STL453736
Role
alias
Source
TCMBank
Preferred
No
Name
TR-018759
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-15PF96Z0OC
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1671624
Role
alias
Source
TCMBank
Preferred
No
Name
anthracen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
anthracen-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
anthracen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
芦荟(库拉索芦荟)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kulaso Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-ANTHRANOL15PF96Z0OC2bjm529-86-29-Anthracenol9-Anthracenol (9CI)9-Anthranol9-Anthrol9-Anthrol (8CI)9-HydroxyanthraceneAC1L1VTQAJ-29220AK151481AKOS015856314AUKRYONWZHRJRE-UHFFFAOYSA-NAX8288083Anthracene, 9-hydroxy-AnthranolCHEBI:40753CTK1H1705DB-022052DTXSID50200952FT-0765569MFCD00044528MolPort-020-014-315NSC 39886NSC-39886SC-67278SCHEMBL437148STL453736TR-018759UNII-15PF96Z0OCZINC1671624anthracen-9-ol芦荟(库拉索芦荟)LU HUIKulaso Aloe Dried Juice
Cross References
Trusted external identifiers retained for this final record.
Cas
529-86-2
Herb
HBIN016081HBIN016290
Tcmid
1365
Tcmsp
MOL005062
Sym Map
SMIT06878SMIT14322
Pub Chem
10731
Tcmbank
TCMBANKIN058393TCMBANKIN051736
Etcm Ingredient
Anthranol
Itcmdb Generated
ITX-INGREDIENT-A614F40D635BITX-INGREDIENT-E6AE4AB47F78
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.57355
Jx
2.57993
Jy
2.60384
Bic
0.55418
Cic
1.33333
Phi
1.7311
Sic
0.65872
Log D
3.404
Sc 0
15
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
3.404
Chi 0
10.2507
Chi 1
7.36017
Chi 2
6.5116
In Ch I
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H
Mol Wt
194.233
Pmi X
51.6163
Cas Id
529-86-2
Energy
32.35
Sc 3 C
5
Sc 3 P
34
Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O
Zagreb
82
Chi 3 C
0.79794
Chi 3 P
5.89193
Chi V 0
8.14336
Chi V 1
4.95565
Chi V 2
3.66744
Kappa 1
10.173
Kappa 2
4.10763
Kappa 3
1.74394
Mol Log P
3.698600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.652
Chi 3 Ch
0
Dipole X
0.11253
Dipole Y
-0.20585
Dipole Z
-0.00003
Iac Mean
1.18296
In Ch Ikey
AUKRYONWZHRJRE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.38172632.3817264732.382
Suppress
0
Tcm Name
芦荟(库拉索芦荟)
Admet Bbb
0.569
Chi V 3 C
0.3669
Chi V 3 P
2.74282
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
0
Hbd Count
1
Iac Total
29.5741
Jurs Rasa
0.88624
Jurs Rncg
0.40207
Jurs Rncs
15.6815
Jurs Rpcg
0.77872
Jurs Rpcs
5.64249
Jurs Rpsa
0.11375
Jurs Sasa
342.841
Jurs Tasa
303.84
Jurs Tpsa
39.0012
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
56.9682
Shadow Xz
29.5194
Shadow Yz
19.6632
Shadow Nu
3.13371
Tcm Name2
LU HUI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/527.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.2346
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
10.11
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.44852
Kappa 2 Am
3.0735
Kappa 3 Am
1.20837
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
17.863
Es Sum Aa Nh
0
Es Sum Aaa C
3.981
Es Sum Aas C
0.378
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
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
-307.578
Jurs Dpsa 3
30.5894
Jurs Fnsa 1
0.94857
Jurs Fnsa 2
-0.84834
Jurs Fnsa 3
-0.08702
Jurs Fpsa 1
0.05142
Jurs Fpsa 2
0.00574
Jurs Fpsa 3
0.00221
Jurs Pnsa 1
325.21
Jurs Pnsa 2
-290.844
Jurs Pnsa 3
-29.8311
Jurs Ppsa 1
17.6314
Jurs Ppsa 3
0.75834
Jurs Wnsa 1
111.495
Jurs Wnsa 2
-99.7131
Jurs Wnsa 3
-10.2273
Jurs Wpsa 1
6.04477
Jurs Wpsa 3
0.25999
Num Pi Bonds
0
Tcm Name En
Kulaso Aloe Dried Juice
Admet Psa 2 D
20.815
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
1
Num H Donors
1
Admet Alog P98
3.404
Admet Ext Ppb
-0.124539
Drug Likeness
0.541
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
15
Rad Of Gyration
2.4174
Shadow Xyfrac
0.71637
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.77485
Strain Energy
35.12
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
194.073
Molecular Sasa
368.549
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.655
Shadow Ylength
7.46343
Shadow Zlength
3.40012
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O
Molecular Savol
328.647
Molecule Weight
194.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.874772
Admet Solubility
-4.364
Canonical Smiles
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O
Herb Alias Names
anthracen-9-olAnthranol529-86-29-Anthracenol9-Anthrol9-Hydroxyanthracene9-AnthranolAnthracene, 9-hydroxy-15PF96Z0OCNSC-39886
Minimized Energy
-2.77
Molecular Weight
194.070
Molecular Volume
148.17
Molecular Weight
194.23 g/mol
Molecule Formula
C14H10O
Num Macro Chains
0
Molecular Formula
C14H10O
Molecular Formula
C14H10O
Molecular Formula
C14H10O
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.259
Admet Ext Hepatotoxic
2.36597
Admet Unknown Alog P98
0
Molecular Surface Area
187.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
12.1053
Fda Maximum Daily Dose (Fdamdd)
0.646
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2932
Admet Ext Ppb Applicability#Mdpvalue
0.074407
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
11.7871
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001549
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000379
Quantitative Estimate Of Drug Likeness（Qed）
0.541