Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8460
- Core Entity Id
- 12572
- Source Entity Count
- 1
- Preferred Name
- 2-methoxyanofinic acid
- Name En
- Pubchem Id
- 5319400
- Smiles Canonical
- CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- WVJWSWIKHOYGHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h4-7H,1-3H3,(H,14,15)
- Isomeric Smiles
- CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5776
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8540
- Polar Surface Area
- 55.7600
- Molecular Volume
- 192.7600
- Alogp
- 2.2300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxy-2,2-Dimethylchromene-6-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methoxyanofinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methoxyanofinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxyanofinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methoxyanofinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-Methoxy-2,2-Dimethylchromene-6-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-methoxy-2,2-dimethylchromene-6-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-2,2-dimethylchromene-6-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
179457-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
179457-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxyanofinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxyanofinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-2,2-dimethylchromene-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-2,2-dimethylchromene-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761007
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761007
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0203718
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0203718
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-60145
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60145
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9733
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9733
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Methoxy-2,2-Dimethylchromene-6-Carboxylic Acid179457-70-6AKOS040761007CS-0203718DA-60145HY-N9733
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005903HBIN013308
Npass
NPC146927
Tcmid
1383331524
Sym Map
SMIT21980
Pub Chem
5319400
Tcmbank
TCMBANKIN046906TCMBANKIN059495
Etcm Ingredient
2-Methoxyanofinic acid
Itcmdb Generated
ITX-INGREDIENT-237BFA428CD1ITX-INGREDIENT-B120A9472886
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
2.45733
Jy
2.58078
Bic
0.76373
Cic
0.63264
Phi
2.86787
Sic
0.84522
Log D
0.776
Sc 0
17
Sc 1
18
Sc 2
27
Type
Other ingredients
Alog P
2.23
Chi 0
12.6294
Chi 1
7.92665
Chi 2
7.97477
In Ch I
InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h4-7H,1-3H3,(H,14,15)
Mol Wt
234.251
Pmi X
76.6254
Energy
27.01
Sc 3 C
9
Sc 3 P
33
Smiles
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C
Zagreb
90
Chi 3 C
2.17652
Chi 3 P
5.83994
Chi V 0
9.98136
Chi V 1
5.26373
Chi V 2
4.43431
Kappa 1
13.4321
Kappa 2
4.93827
Kappa 3
2.8797
Mol Log P
2.5776
Sc 3 Ch
0
Version
v2
Alog P Mr
63.671
Chi 3 Ch
0
Dipole X
0.4903
Dipole Y
-0.74548
Dipole Z
-0.07968
Iac Mean
1.42488
In Ch Ikey
WVJWSWIKHOYGHH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.35
Chi V 3 C
1.04749
Chi V 3 P
2.59959
Es Sum D O
11.048
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
3
Hbd Count
0
Iac Total
44.1714
Jurs Rasa
0.71465
Jurs Rncg
0.2357
Jurs Rncs
2.32348
Jurs Rpcg
0.42885
Jurs Rpcs
4.24675
Jurs Rpsa
0.28534
Jurs Sasa
404.2
Jurs Tasa
288.865
Jurs Tpsa
115.334
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
61.6192
Shadow Xz
40.7406
Shadow Yz
30.5814
Shadow Nu
1.99642
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5353.mol2
Reference
707
Chi V 3 Ch
0
Dipole Mag
0.89581
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
9.056
Es Sum Ss O
10.792
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9799
Kappa 2 Am
4.06965
Kappa 3 Am
2.2871
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.172
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.836
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.762
Es Sum Dss C
-1.012
Es Sum S Ch3
5.311
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-172.335
Jurs Dpsa 3
46.1661
Jurs Fnsa 1
0.71317
Jurs Fnsa 2
-1.05412
Jurs Fnsa 3
-0.09621
Jurs Fpsa 1
0.28682
Jurs Fpsa 2
0.19577
Jurs Fpsa 3
0.01801
Jurs Pnsa 1
288.267
Jurs Pnsa 2
-426.073
Jurs Pnsa 3
-38.8863
Jurs Ppsa 1
115.933
Jurs Ppsa 3
7.27982
Jurs Wnsa 1
116.518
Jurs Wnsa 2
-172.219
Jurs Wnsa 3
-15.7178
Jurs Wpsa 1
46.8599
Jurs Wpsa 3
2.9425
Num Pi Bonds
0
Admet Psa 2 D
55.976
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
2
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
-0.387
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.23
Admet Ext Ppb
-0.340655
Drug Likeness
0.854
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
2
Es Count Dss C
1
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.46499
Shadow Xyfrac
0.60708
Shadow Xzfrac
0.59491
Shadow Yzfrac
0.60151
Strain Energy
19.2
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
234.089
Molecular Sasa
406.668
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6926
Shadow Ylength
8.68064
Shadow Zlength
5.85679
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C
Molecular Savol
358.541
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.3984
Admet Solubility
-3.054
Canonical Smiles
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O)C
Herb Alias Names
179457-70-67-methoxy-2,2-dimethylchromene-6-carboxylic acidHY-N9733AKOS040761007DA-60145CS-0203718
Minimized Energy
7.81
Molecular Weight
234.090
Molecular Volume
192.76
Molecular Weight
234.25 g/mol
Num Macro Chains
0
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.11
Admet Ext Hepatotoxic
-2.91378
Admet Unknown Alog P98
0
Molecular Surface Area
249.93
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.223
Admet Ext Ppb Applicability#Md
12.0709
Fda Maximum Daily Dose (Fdamdd)
0.080
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5029
Admet Ext Ppb Applicability#Mdpvalue
0.08062
Molecular Fractional Polar Surface Area
0.223
Admet Ext Hepatotoxic Applicability#Md
10.9338
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007634
Quantitative Estimate Of Drug Likeness（Qed）
0.854