ITCMDBv1
IngredientID 445

(+-)-2,3-dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester

C13H14O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
445
Core Entity Id
3688
Source Entity Count
1
Preferred Name
(+-)-2,3-dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Name En
Pubchem Id
5316729
Smiles Canonical
C=C(C)[C@@H]1Cc2cc(C(=O)OC)ccc2O1
Molecular Formula
C13H14O3
Molecular Weight
218.2520
Inchikey
AMYPKJBHUVIYPY-UHFFFAOYSA-N
Inchi
InChI=1S/C13H14O3/c1-8(2)12-7-10-6-9(13(14)15-3)4-5-11(10)16-12/h4-6,12H,1,7H2,2-3H3
Isomeric Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)OC
Cas Id
Ob Score
Mol Logp
2.3528
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.5640
Polar Surface Area
35.5300
Molecular Volume
185.2100
Alogp
2.8350

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+-)-2,3-Dihydro-2-(1-Methylethenyl)-5-Benzofurancarboxylic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+-)-2,3-dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+-)-2,3-dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(±)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
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
AIpine Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228925
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228925
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-prop-1-en-2-yl-2,3-dihydro-1-benzouran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-prop-1-en-2-yl-2,3-dihydro-1-benzouran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(±)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester白花龙胆BAI HUA LONG DANAIpine Gentian(-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-, methyl esterCHEBI:228925methyl 2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylatemethyl 2-prop-1-en-2-yl-2,3-dihydro-1-benzouran-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003980HBIN003981
Npass
NPC326371
Tcmid
303505675
Sym Map
SMIT19075
Pub Chem
5316729
Tcmbank
TCMBANKIN011594TCMBANKIN058686
Etcm Ingredient
(±)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-281E9797A9D8ITX-INGREDIENT-E21CFD180BFF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.5
Jx
2.19803
Jy
2.29473
Bic
0.78485
Cic
0.5
Phi
2.89797
Sic
0.875
Log D
2.835
Sc 0
16
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
2.835
Chi 0
11.7067
Chi 1
7.61339
Chi 2
6.95432
In Ch I
InChI=1S/C13H14O3/c1-8(2)12-7-10-6-9(13(14)15-3)4-5-11(10)16-12/h4-6,12H,1,7H2,2-3H3
Mol Wt
218.252
Pmi X
37.4599
Energy
36.2
Sc 3 C
6
Sc 3 P
31
Smiles
c1([H])c([H])c(O[C@]([H])(C(=C([H])[H])C([H])([H])[H])C2([H])[H])c2c([H])c1C(=O)OC([H])([H])[H]
Zagreb
82
Chi 3 C
1.2357
Chi 3 P
5.7829
Chi V 0
9.44835
Chi V 1
5.14838
Chi V 2
3.97105
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.6514
Mol Log P
2.3528
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.472
Chi 3 Ch
0
Dipole X
2.48811
Dipole Y
3.48886
Dipole Z
0.43401
Iac Mean
1.3681
In Ch Ikey
AMYPKJBHUVIYPY-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
白花龙胆
Admet Bbb
0.166
Chi V 3 C
0.57344
Chi V 3 P
2.70576
Es Sum D O
11.348
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
3
Hbd Count
0
Iac Total
41.0431
Jurs Rasa
0.80479
Jurs Rncg
0.27293
Jurs Rncs
4.26964
Jurs Rpcg
0.5231
Jurs Rpcs
4.9274
Jurs Rpsa
0.1952
Jurs Sasa
403.945
Jurs Tasa
325.094
Jurs Tpsa
78.8502
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.7167
Shadow Xz
41.6259
Shadow Yz
20.1151
Shadow Nu
3.48706
Tcm Name2
BAI HUA LONG DAN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2348.mol2
Reference
704
Chi V 3 Ch
0
Dipole Mag
4.30711
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
10.358
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0479
Kappa 2 Am
4.19694
Kappa 3 Am
2.08331
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.347
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.434
Es Sum Aas N
0
Es Sum D Ch2
3.877
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.678
Es Sum S Ch3
3.319
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-150.342
Jurs Dpsa 3
39.5464
Jurs Fnsa 1
0.68609
Jurs Fnsa 2
-0.84937
Jurs Fnsa 3
-0.0788
Jurs Fpsa 1
0.3139
Jurs Fpsa 2
0.17546
Jurs Fpsa 3
0.0191
Jurs Pnsa 1
277.143
Jurs Pnsa 2
-343.097
Jurs Pnsa 3
-31.8279
Jurs Ppsa 1
126.801
Jurs Ppsa 3
7.71854
Jurs Wnsa 1
111.95
Jurs Wnsa 2
-138.592
Jurs Wnsa 3
-12.8567
Jurs Wpsa 1
51.2207
Jurs Wpsa 3
3.11786
Num Pi Bonds
0
Tcm Name En
AIpine 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
0.773
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.03
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.835
Admet Ext Ppb
2.03743
Drug Likeness
0.564
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.45135
Shadow Xyfrac
0.66693
Shadow Xzfrac
0.75285
Shadow Yzfrac
0.72285
Strain Energy
21.04
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
218.094
Molecular Sasa
400.467
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8853
Shadow Ylength
6.98835
Shadow Zlength
3.98194
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)OC
Molecular Savol
351.482
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.939
Admet Solubility
-3.722
Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)OC
Herb Alias Names
CHEBI:228925methyl 2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylatemethyl 2-prop-1-en-2-yl-2,3-dihydro-1-benzouran-5-carboxylate(-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-methylethenyl)-, methyl ester
Minimized Energy
15.16
Molecular Weight
218.090
Molecular Volume
185.21
Molecular Weight
218.248
Num Macro Chains
0
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
2
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
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.886
Admet Ext Hepatotoxic
-7.60172
Admet Unknown Alog P98
0
Molecular Surface Area
232.89
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
0.138
Admet Ext Ppb Applicability#Md
12.9262
Fda Maximum Daily Dose (Fdamdd)
0.888
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5463
Admet Ext Ppb Applicability#Mdpvalue
0.007196
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
15.3407
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.564