Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 7Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10973
- Core Entity Id
- 15361
- Source Entity Count
- 1
- Preferred Name
- Antiarol
- Name En
- Pubchem Id
- 69505
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)O
- Molecular Formula
- C9H12O4
- Molecular Weight
- 184.1910
- Inchikey
- VTCDZPUMZAZMSB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)O
- Cas Id
- 642-71-7
- Ob Score
- 71.2360
- Mol Logp
- 1.4180
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7710
- Polar Surface Area
- 47.9200
- Molecular Volume
- 151.9400
- Alogp
- 1.5380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antiarol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Antiarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antiarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antiarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-Trimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
642-71-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
642-71-7
Role
alias
Source
TCMBank
Preferred
No
Name
642-71-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-38432
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002596
Role
alias
Source
TCMBank
Preferred
No
Name
C10765
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2760
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2760
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2760
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_006719
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-387-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-387-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-387-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001663
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001005
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003573
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006141
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002096
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002093
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001005
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008389
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008389
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00095916-01
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3,4,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3,4,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3,4,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPECTRUM200110
Role
alias
Source
TCMBank
Preferred
No
Name
ST5407843
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000623
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001208
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001487
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000193
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000525
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000525
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000525
Role
alias
Source
itcmdb_public
Preferred
No
Name
WXG8D4R582
Role
alias
Source
HERB_v2
Preferred
No
Name
WXG8D4R582
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00405113
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trimethoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tripterygium wilfordii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4,5-Trimethoxyphenol3,4,5-trimethoxy-phenol642-71-7AI3-38432BSPBio_002596C10765CHEBI:2760DivK1c_006719EINECS 211-387-2InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3HKBio1_001663KBio2_001005KBio2_003573KBio2_006141KBio3_002096KBioGR_002093KBioSS_001005MFCD00008389NCGC00095916-01Phenol, 3,4,5-trimethoxy-SPECTRUM200110ST5407843SpecPlus_000623Spectrum3_001208Spectrum4_001487Spectrum5_000193Spectrum_000525WXG8D4R582ZINC00405113雷公藤Tripterygium wilfordii15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
642-71-7
Herb
HBIN007298HBIN016305
Npass
NPC232654
Tcmid
2711540631
Tcmsp
MOL012680
Sym Map
SMIT13416SMIT20972
Pub Chem
69505
Tcmbank
TCMBANKIN061790TCMBANKIN034545
Etcm Ingredient
3,4,5-trimethoxyphenol
Itcmdb Generated
ITX-INGREDIENT-08C458CE20EDITX-INGREDIENT-B12B2954380AITX-INGREDIENT-C49FBCCD45C8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66122
Jx
3.05972
Jy
3.30933
Bic
0.6653
Cic
1.03921
Phi
3.38594
Sic
0.71916
Log D
1.538
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.538
Chi 0
9.84493
Chi 1
6.22307
Chi 2
4.98533
In Ch I
InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
Mol Wt
184.191
Pmi X
83.1955
Cas Id
642-71-7
Energy
31.37
Sc 3 C
4
Sc 3 P
22
Smiles
COC1=CC(=CC(=C1OC)OC)O
Zagreb
60
37 Flag
37
Chi 3 C
0.75809
Chi 3 P
4.14139
Chi V 0
7.82665
Chi V 1
3.71542
Chi V 2
2.38353
C Count
9
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
2.47933
Mol Log P
1.418
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.141
Chi 3 Ch
0
Dipole X
-0.01852
Dipole Y
-1.35283
Dipole Z
0.00016
Iac Mean
1.4619
In Ch Ikey
VTCDZPUMZAZMSB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
71.23671.2360778771.236078
Suppress
0
Tcm Name
雷公藤
Admet Bbb
-0.432
Chi V 3 C
0.24341
Chi V 3 P
1.64948
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
3
Hbd Count
1
Iac Total
36.5475
Jurs Rasa
0.74287
Jurs Rncg
0.2581
Jurs Rncs
13.4404
Jurs Rpcg
0.24088
Jurs Rpcs
1.86178
Jurs Rpsa
0.25712
Jurs Sasa
341.704
Jurs Tasa
253.844
Jurs Tpsa
87.8598
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
54.1148
Shadow Xz
26.5899
Shadow Yz
23.1045
Shadow Nu
2.82274
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/3,4,5-trimethoxyphenol.mol2
Chi V 3 Ch
0
Dipole Mag
1.35295
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
9.26
Es Sum Ss O
15.041
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1429
Kappa 2 Am
4.3397
Kappa 3 Am
2.04689
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.919
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.441
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
4.504
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
165.984
Jurs Dpsa 3
42.1506
Jurs Fnsa 1
0.25712
Jurs Fnsa 2
-0.35932
Jurs Fnsa 3
-0.0912
Jurs Fpsa 1
0.74287
Jurs Fpsa 2
0.41739
Jurs Fpsa 3
0.03216
Jurs Pnsa 1
87.8598
Jurs Pnsa 2
-122.78
Jurs Pnsa 3
-31.161
Jurs Ppsa 1
253.844
Jurs Ppsa 3
10.9896
Jurs Wnsa 1
30.0221
Jurs Wnsa 2
-41.9543
Jurs Wnsa 3
-10.6478
Jurs Wpsa 1
86.7395
Jurs Wpsa 3
3.7552
Num Pi Bonds
0
Tcm Name En
Tripterygium wilfordii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
47.605
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
3
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
4
Num H Donors
1
Admet Alog P98
1.538
Admet Ext Ppb
-4.56809
Drug Likeness
0.771
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
3
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.84048
Shadow Xyfrac
0.66036
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.79586
Strain Energy
21.78
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
184.074
Molecular Sasa
365.843
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.59765
Shadow Ylength
8.53816
Shadow Zlength
3.40011
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)O
Molecular Savol
319.976
Molecule Weight
184.21
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.26867
Admet Solubility
-1.797
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)O
Herb Alias Names
3,4,5-Trimethoxyphenol642-71-7Phenol, 3,4,5-trimethoxy-MFCD00008389CHEBI:2760WXG8D4R5823,4,5-TRIMETHOXY PHENOLEINECS 211-387-2Spectrum_000525
Minimized Energy
9.59
Molecular Weight
184.070
Molecular Volume
151.94
Molecular Weight
184.19 g/mol
Num Macro Chains
0
Molecular Formula
C9H12O4
Molecular Formula
C9H12O4
Molecular Formula
C9H12O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.275
Admet Ext Hepatotoxic
-1.5471
Admet Unknown Alog P98
0
Molecular Surface Area
209.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
9.12975
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3812
Admet Ext Ppb Applicability#Mdpvalue
0.994346
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
9.36473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.065063
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.285531
Quantitative Estimate Of Drug Likeness（Qed）
0.771