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: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 196
- Core Entity Id
- 1954
- Source Entity Count
- 1
- Preferred Name
- 2,2-dimethyl-2h-1-benzopyran-6-carboxylic acid methyl ester
- Name En
- Pubchem Id
- 5316881
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- BVQOOKUOYKXECX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6574
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6800
- Polar Surface Area
- 35.5300
- Molecular Volume
- 178.3500
- Alogp
- 2.4720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2-Dimethyl-2H-1-benzopyran-6-carboxylic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2-dimethyl-2h-1-benzopyran-6-carboxylic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2-dimethyl-2h-1-benzopyran-6-carboxylic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2-dimethyl-2h-1-benzopyran-6-carboxylic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2-dimethyl-2h-1-benzopyran-6-carboxylicacid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-dimethyl-6-methoxycarbonyl-2h-benzopyran
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-dimethyl-6-methoxycarbonyl-2h-benzopyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
34818-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
34818-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL489132
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL489132
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415712
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415712
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11398330
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11398330
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2,2-dimethylchromene-6-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2,2-dimethylchromene-6-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
白花龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2-dimethyl-2h-1-benzopyran-6-carboxylicacid methyl ester2,2-dimethyl-6-methoxycarbonyl-2h-benzopyran2H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-, methyl ester34818-57-0CHEMBL489132DTXSID60415712SCHEMBL11398330methyl 2,2-dimethylchromene-6-carboxylate白花龙胆BAI HUA LONG DANAlpine Gentian
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003701
Npass
NPC165556
Tcmid
258416320
Pub Chem
5316881
Tcmbank
TCMBANKIN017928TCMBANKIN053024
Etcm Ingredient
2,2-Dimethyl-2H-1-benzopyran-6-carboxylic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-2DD1DD4E2503ITX-INGREDIENT-E47388D760CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.31154
Jy
2.41051
Bic
0.81288
Cic
0.375
Phi
2.65708
Sic
0.90625
Log D
2.472
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.472
Chi 0
11.7591
Chi 1
7.51596
Chi 2
7.38583
In Ch I
InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3
Mol Wt
218.252
Pmi X
39.52
Energy
26.52
Sc 3 C
8
Sc 3 P
30
Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C
Zagreb
84
Chi 3 C
1.9428
Chi 3 P
5.63578
Chi V 0
9.61149
Chi V 1
5.12346
Chi V 2
4.28303
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.83111
Mol Log P
2.657400000000001
Sc 3 Ch
0
Alog P Mr
61.977
Chi 3 Ch
0
Dipole X
-1.43606
Dipole Y
-2.18706
Dipole Z
-0.05464
Iac Mean
1.3681
In Ch Ikey
BVQOOKUOYKXECX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白花龙胆
Admet Bbb
0.054
Chi V 3 C
0.99576
Chi V 3 P
2.46815
Es Sum D O
11.339
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
3
Hbd Count
0
Iac Total
41.0431
Jurs Rasa
0.81881
Jurs Rncg
0.28038
Jurs Rncs
3.00423
Jurs Rpcg
0.52018
Jurs Rpcs
4.14604
Jurs Rpsa
0.18118
Jurs Sasa
394.08
Jurs Tasa
322.679
Jurs Tpsa
71.4009
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
58.6884
Shadow Xz
45.6494
Shadow Yz
24.7521
Shadow Nu
2.25084
Tcm Name2
BAI HUA LONG DAN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2508.mol2
Reference
704
Chi V 3 Ch
0
Dipole Mag
2.61695
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
0
Es Sum Ss O
10.413
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0479
Kappa 2 Am
3.84808
Kappa 3 Am
2.23181
Num Hdonors
0
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
5.277
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.233
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.932
Es Sum Dss C
-0.333
Es Sum S Ch3
5.345
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.834
Jurs Dpsa 3
33.671
Jurs Fnsa 1
0.77384
Jurs Fnsa 2
-0.92595
Jurs Fnsa 3
-0.07005
Jurs Fpsa 1
0.22615
Jurs Fpsa 2
0.12712
Jurs Fpsa 3
0.01539
Jurs Pnsa 1
304.957
Jurs Pnsa 2
-364.896
Jurs Pnsa 3
-27.6035
Jurs Ppsa 1
89.1232
Jurs Ppsa 3
6.06746
Jurs Wnsa 1
120.177
Jurs Wnsa 2
-143.798
Jurs Wnsa 3
-10.878
Jurs Wpsa 1
35.1217
Jurs Wpsa 3
2.39106
Num Pi Bonds
0
Tcm Name En
Alpine Gentian
Admet Psa 2 D
35.16
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
0
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
-0.292
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.472
Admet Ext Ppb
0.217898
Drug Likeness
0.68
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
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
16
Rad Of Gyration
2.51525
Shadow Xyfrac
0.65411
Shadow Xzfrac
0.59141
Shadow Yzfrac
0.62095
Strain Energy
18.62
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
218.094
Molecular Sasa
397.033
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1809
Shadow Ylength
6.80699
Shadow Zlength
5.85597
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C
Molecular Savol
349.409
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.62867
Admet Solubility
-3.549
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2)C(=O)OC)C
Herb Alias Names
methyl 2,2-dimethylchromene-6-carboxylate34818-57-0CHEMBL489132SCHEMBL11398330DTXSID604157122H-1-Benzopyran-6-carboxylic acid, 2,2-dimethyl-, methyl ester2,2-dimethyl-6-methoxycarbonyl-2h-benzopyran
Minimized Energy
7.9
Molecular Weight
218.090
Molecular Volume
178.35
Molecular Weight
218.25 g/mol
Num Macro Chains
0
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.399
Admet Ext Hepatotoxic
-7.26768
Admet Unknown Alog P98
0
Molecular Surface Area
238.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
12.5378
Fda Maximum Daily Dose (Fdamdd)
0.136
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3225
Admet Ext Ppb Applicability#Mdpvalue
0.024021
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
12.4159
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000012
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000028
Quantitative Estimate Of Drug Likeness（Qed）
0.680