Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 5Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26335
- Core Entity Id
- 32464
- Source Entity Count
- 1
- Preferred Name
- Methyl orsellinate
- Name En
- Pubchem Id
- 76658
- Smiles Canonical
- CC1=CC(=CC(=C1C(=O)OC)O)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- NCCWCZLEACWJIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
- Isomeric Smiles
- CC1=CC(=CC(=C1C(=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1928
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6400
- Polar Surface Area
- 66.7600
- Molecular Volume
- 144.0500
- Alogp
- 1.6870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl orsellinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl orsellinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl orsellinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山猫儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN MAO ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordleaf Dianella
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3187-58-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3187-58-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67898
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67898
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454431
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454431
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2062901
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2062901
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2,4-dihydroxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2,4-dihydroxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl o-orsellinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl o-orsellinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Orsellinic acid monomethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orsellinic acid monomethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
orsellinic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
orsellinic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
红石耳;山猫儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG SHI ER;SHAN MAO ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red-rock-ears ;Swordleaf Dianella
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山猫儿SHAN MAO ERSwordleaf Dianella3187-58-4Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl esterCHEBI:67898CHEMBL454431DTXSID2062901Methyl 2,4-dihydroxy-6-methylbenzoateMethyl o-orsellinateOrsellinic acid monomethyl esterorsellinic acid methyl ester红石耳;山猫儿HONG SHI ER;SHAN MAO ERRed-rock-ears ;Swordleaf Dianella
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035352
Npass
NPC189823
Tcmid
14631
Pub Chem
76658
Tcmbank
TCMBANKIN038580TCMBANKIN056631
Itcmdb Generated
ITX-INGREDIENT-2C32E64D5A04
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
3.15381
Jy
3.32743
Bic
0.74055
Cic
0.67345
Phi
2.77108
Sic
0.818
Log D
1.455
Sc 0
13
Sc 1
13
Sc 2
18
Alog P
1.687
Chi 0
10.0081
Chi 1
6.05774
Chi 2
5.49402
In Ch I
InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
Mol Wt
182.175
Pmi X
48.2021
Energy
17.9
Sc 3 C
5
Sc 3 P
22
Smiles
c1(O[H])c([H])c(C([H])([H])[H])c(C(=O)OC([H])([H])[H])c(O[H])c1[H]
Zagreb
62
Chi 3 C
1.10689
Chi 3 P
4.16345
Chi V 0
7.36562
Chi V 1
3.66841
Chi V 2
2.64837
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
2.47933
Mol Log P
1.19282
Sc 3 Ch
0
Alog P Mr
46.014
Chi 3 Ch
0
Dipole X
-3.33185
Dipole Y
-1.33437
Dipole Z
0.00074
Iac Mean
1.49101
In Ch Ikey
NCCWCZLEACWJIN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山猫儿
Admet Bbb
-0.706
Chi V 3 C
0.38758
Chi V 3 P
1.68898
Es Sum D O
11.102
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
2
Iac Total
34.2933
Jurs Rasa
0.59434
Jurs Rncg
0.25824
Jurs Rncs
13.5028
Jurs Rpcg
0.50688
Jurs Rpcs
4.77458
Jurs Rpsa
0.40565
Jurs Sasa
331.196
Jurs Tasa
196.844
Jurs Tpsa
134.352
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
52.756
Shadow Xz
30.2874
Shadow Yz
21.9867
Shadow Nu
3.25227
Tcm Name2
SHAN MAO ER
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/14639.mol2
Reference
660, 1489, 3433
Chi V 3 Ch
0
Dipole Mag
3.58911
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
18.373
Es Sum Ss O
4.457
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.85496
Kappa 2 Am
3.65543
Kappa 3 Am
1.92017
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.477
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.205
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.616
Es Sum S Ch3
2.833
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.424
Jurs Dpsa 3
52.3736
Jurs Fnsa 1
0.71048
Jurs Fnsa 2
-0.9927
Jurs Fnsa 3
-0.13564
Jurs Fpsa 1
0.28951
Jurs Fpsa 2
0.16867
Jurs Fpsa 3
0.0225
Jurs Pnsa 1
235.31
Jurs Pnsa 2
-328.775
Jurs Pnsa 3
-44.9214
Jurs Ppsa 1
95.8859
Jurs Ppsa 3
7.45223
Jurs Wnsa 1
77.9336
Jurs Wnsa 2
-108.889
Jurs Wnsa 3
-14.8778
Jurs Wpsa 1
31.757
Jurs Wpsa 3
2.46814
Num Pi Bonds
0
Tcm Name En
Swordleaf Dianella
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
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
2
Admet Alog P98
1.687
Admet Ext Ppb
-6.54542
Drug Likeness
0.64
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
1
Es Count S Ch3
2
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
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.97487
Shadow Xyfrac
0.58163
Shadow Xzfrac
0.80555
Shadow Yzfrac
0.78835
Strain Energy
16.82
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
182.058
Molecular Sasa
347.977
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.058
Shadow Ylength
8.2025
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC)O)O
Molecular Savol
307.383
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.43922
Admet Solubility
-1.672
Canonical Smiles
CC1=CC(=CC(=C1C(=O)OC)O)O
Herb Alias Names
Methyl 2,4-dihydroxy-6-methylbenzoate3187-58-4Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl esterorsellinic acid methyl esterMethyl o-orsellinateOrsellinic acid monomethyl esterCHEMBL454431DTXSID2062901CHEBI:67898
Minimized Energy
1.08
Molecular Volume
144.05
Molecular Weight
182.17 g/mol
Num Macro Chains
0
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
1
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
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.31
Admet Ext Hepatotoxic
-3.14197
Admet Unknown Alog P98
0
Molecular Surface Area
195.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.346
Admet Ext Ppb Applicability#Md
10.8348
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1782
Admet Ext Ppb Applicability#Mdpvalue
0.57298
Molecular Fractional Polar Surface Area
0.34
Admet Ext Hepatotoxic Applicability#Md
11.0474
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005325