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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10932
- Core Entity Id
- 15315
- Source Entity Count
- 1
- Preferred Name
- Anofinic acid
- Name En
- Pubchem Id
- 5319235
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C
- Molecular Formula
- C12H12O3
- Molecular Weight
- 204.2250
- Inchikey
- AXICIBPYBONRSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5690
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7640
- Polar Surface Area
- 46.5300
- Molecular Volume
- 168.0600
- Alogp
- 2.2470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anofinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anofinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anofinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anofinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-3',3'-dimethylchromene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-3',3'-dimethylchromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethyl-2H-chromene-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethyl-2H-chromene-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-6-chromenecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-Dimethyl-6-chromenecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethylchromene-6-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethylchromene-6-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
34818-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
34818-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anofinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Anofinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469159
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469159
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415747
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415747
Role
alias
Source
itcmdb_public
Preferred
No
Name
anofinicacid
Role
alias
Source
TCMBank
Preferred
No
Name
白花龙胆;钩状胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Gentian;Hooked Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-3',3'-dimethylchromene2,2-Dimethyl-2H-chromene-6-carboxylic acid2,2-Dimethyl-6-chromenecarboxylic acid2,2-dimethylchromene-6-carboxylic acid2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-34818-56-9AnofinateCHEMBL469159DTXSID10415747anofinicacid白花龙胆;钩状胡椒BAI HUA LONG DANAlpine Gentian;Hooked Pepper*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016250
Npass
NPC2401
Tcmid
134330610
Pub Chem
5319235
Tcmbank
TCMBANKIN010525TCMBANKIN050847
Etcm Ingredient
Anofinic acid
Itcmdb Generated
ITX-INGREDIENT-887BD105C3E8ITX-INGREDIENT-880015D58701
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.37878
Jy
2.46686
Bic
0.7566
Cic
0.58365
Phi
2.2127
Sic
0.8506
Log D
0.779
Sc 0
15
Sc 1
16
Sc 2
24
Alog P
2.247
Chi 0
11.052
Chi 1
6.97796
Chi 2
7.24432
In Ch I
InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)
Mol Wt
204.225
Pmi X
39.3846
Energy
26.38
Sc 3 C
8
Sc 3 P
28
Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C
Zagreb
80
Chi 3 C
2.04044
Chi 3 P
5.1299
Chi V 0
8.65046
Chi V 1
4.73469
Chi V 2
4.0966
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.57142
Mol Log P
2.569
Sc 3 Ch
0
Alog P Mr
57.208
Chi 3 Ch
0
Dipole X
-0.34625
Dipole Y
-1.16577
Dipole Z
-0.07891
Iac Mean
1.39214
In Ch Ikey
AXICIBPYBONRSP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白花龙胆;钩状胡椒
Admet Bbb
-0.204
Chi V 3 C
0.99973
Chi V 3 P
2.29401
Es Sum D O
10.749
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
37.588
Jurs Rasa
0.69785
Jurs Rncg
0.27746
Jurs Rncs
2.79452
Jurs Rpcg
0.56434
Jurs Rpcs
5.45215
Jurs Rpsa
0.30214
Jurs Sasa
372.404
Jurs Tasa
259.882
Jurs Tpsa
112.521
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
53.7144
Shadow Xz
40.7213
Shadow Yz
24.9061
Shadow Nu
1.98989
Tcm Name2
BAI HUA LONG DAN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/514.mol2
Reference
704, 900, 2323
Chi V 3 Ch
0
Dipole Mag
1.21865
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
8.824
Es Sum Ss O
5.674
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0809
Kappa 2 Am
3.29241
Kappa 3 Am
1.98161
Num Hdonors
1
Num Chains
4
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
4.864
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.822
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.811
Es Sum Dss C
-0.921
Es Sum S Ch3
3.911
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.785
Jurs Dpsa 3
43.6866
Jurs Fnsa 1
0.928
Jurs Fnsa 2
-1.12212
Jurs Fnsa 3
-0.1077
Jurs Fpsa 1
0.07199
Jurs Fpsa 2
0.037
Jurs Fpsa 3
0.00961
Jurs Pnsa 1
345.594
Jurs Pnsa 2
-417.88
Jurs Pnsa 3
-40.1044
Jurs Ppsa 1
26.8094
Jurs Ppsa 3
3.5822
Jurs Wnsa 1
128.7
Jurs Wnsa 2
-155.62
Jurs Wnsa 3
-14.935
Jurs Wpsa 1
9.98391
Jurs Wpsa 3
1.33402
Num Pi Bonds
0
Tcm Name En
Alpine Gentian;Hooked Pepper*
Admet Psa 2 D
47.046
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
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
-0.322
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.247
Admet Ext Ppb
-0.611621
Drug Likeness
0.764
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.31847
Shadow Xyfrac
0.67506
Shadow Xzfrac
0.59604
Shadow Yzfrac
0.62285
Strain Energy
18.17
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
204.079
Molecular Sasa
370.483
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6597
Shadow Ylength
6.82435
Shadow Zlength
5.85943
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C
Molecular Savol
327.723
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.88158
Admet Solubility
-2.93
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C
Herb Alias Names
2,2-Dimethyl-2H-chromene-6-carboxylic acid34818-56-92,2-dimethylchromene-6-carboxylic acidCHEMBL469159DTXSID104157471-Hydroxy-3',3'-dimethylchromene2,2-Dimethyl-6-chromenecarboxylic acid2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-Anofinate
Minimized Energy
8.21
Molecular Weight
204.080
Molecular Volume
168.06
Molecular Weight
204.22 g/mol
Num Macro Chains
0
Molecular Formula
C12H12O3
Molecular Formula
C12H12O3
Molecular Formula
C12H12O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.059
Admet Ext Hepatotoxic
-4.53323
Admet Unknown Alog P98
0
Molecular Surface Area
214.57
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
11.4964
Fda Maximum Daily Dose (Fdamdd)
0.175
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.006
Admet Ext Ppb Applicability#Mdpvalue
0.249668
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
10.8952
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00291
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008604
Quantitative Estimate Of Drug Likeness（Qed）
0.764