ITCMDBv1
IngredientID 33977

(s)-tropic acid

C9H10O3

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Herb: 1Ingredient: 1Target: 14Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33977
Core Entity Id
40963
Source Entity Count
1
Preferred Name
(s)-tropic acid
Name En
Pubchem Id
785356
Smiles Canonical
C1=CC=C(C=C1)C(CO)C(=O)O
Molecular Formula
C9H10O3
Molecular Weight
166.1760
Inchikey
JACRWUWPXAESPB-MRVPVSSYSA-N
Inchi
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
Isomeric Smiles
C1=CC=C(C=C1)[C@@H](CO)C(=O)O
Cas Id
529-64-6
Ob Score
95.0450
Mol Logp
0.8471
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.6990
Polar Surface Area
57.5300
Molecular Volume
130.6800
Alogp
0.8660

Names

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

Name
(S)-Tropic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Tropic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-tropic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-tropic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-tropic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-tropic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Tropic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-hydroxy-2-phenyl-propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenyl-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-hydroxy-2-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Tropic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Tropic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-Hydroxy-2-phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-Hydroxy-2-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
16202-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
16202-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30766
Role
alias
Source
TCMBank
Preferred
No
Name
L-Tropic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Tropic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropic acid, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropic acid, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropic acid, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S66C94T64W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S66C94T64W
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tropic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
欧曼陀罗根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU MAN TUO LUO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jimsonweed Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+-)-tropic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylhydracrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-phenylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
529-64-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
552-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydracrylic acid, 2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-(Hydroxymethyl)benzeneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Tropic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
tropicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Tropic acid(2S)-3-hydroxy-2-phenyl-propanoic acid(2S)-3-hydroxy-2-phenyl-propionic acid(2S)-3-hydroxy-2-phenylpropanoic acid(S)-(-)-Tropic acid(S)-3-Hydroxy-2-phenylpropanoic acid16202-15-6CHEBI:30766L-Tropic acidTropic acid, (-)-Tropic acid, (S)-UNII-S66C94T64WTropic acid欧曼陀罗根OU MAN TUO LUO GENJimsonweed Root(+-)-tropic acid2-Phenylhydracrylic acid3-Hydroxy-2-phenylpropionic acid3-hydroxy-2-phenylpropanoic acid529-64-6552-63-6Hydracrylic acid, 2-phenyl-alpha-(Hydroxymethyl)benzeneacetic aciddl-Tropic acidtropicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
529-64-6
Herb
HBIN044996HBIN047256
Npass
NPC157878
Tcmid
2203332160
Tcmsp
MOL011534
Sym Map
SMIT12415
Pub Chem
78535610726
Tcmbank
TCMBANKIN022858TCMBANKIN000284TCMBANKIN051563
Etcm Ingredient
(S)-tropic acidTropic acid
Itcmdb Generated
ITX-INGREDIENT-09F4A5031340ITX-INGREDIENT-07B19D79C2F5ITX-INGREDIENT-47E8A9C326B7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.02205
Jx
2.80418
Jy
2.90153
Bic
0.75551
Cic
0.5629
Phi
2.96186
Sic
0.84298
Log D
-0.602
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
0.866
Chi 0
8.97469
Chi 1
5.75321
Chi 2
4.7142
In Ch I
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
Mol Wt
166.176
Pmi X
40.5826
Cas Id
529-64-6
Energy
18.13
Sc 3 C
3
Sc 3 P
18
Smiles
C1=CC=C(C=C1)C(CO)C(=O)O
Zagreb
54
Chi 3 C
0.63608
Chi 3 P
3.58303
Chi V 0
6.47388
Chi V 1
3.64024
Chi V 2
2.48408
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.77777
Mol Log P
0.8471
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.714
Chi 3 Ch
0
Dipole X
0.37263
Dipole Y
-0.82012
Dipole Z
-0.36505
Iac Mean
1.43654
In Ch Ikey
JACRWUWPXAESPB-MRVPVSSYSA-N
Is Chiral
0
Ob Score
95.04595.0451586695.045159
Suppress
0
Tcm Name
欧曼陀罗根
Admet Bbb
-0.819
Chi V 3 C
0.25099
Chi V 3 P
1.68261
Es Sum D O
10.57
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
1
Iac Total
31.604
Jurs Rasa
0.59883
Jurs Rncg
0.29767
Jurs Rncs
12.5028
Jurs Rpcg
0.6376
Jurs Rpcs
5.69793
Jurs Rpsa
0.40116
Jurs Sasa
316.61
Jurs Tasa
189.598
Jurs Tpsa
127.012
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.3087
Shadow Xz
28.5884
Shadow Yz
20.152
Shadow Nu
2.37532
Tcm Name2
OU MAN TUO LUO GEN
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8668.mol2
Reference
6660
Chi V 3 Ch
0
Dipole Mag
0.97195
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
17.435
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.9025
Kappa 2 Am
3.99239
Kappa 3 Am
2.14519
Num Hdonors
2
Num Chains
3
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
8.686
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.632
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.997
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.965
Jurs Dpsa 3
53.5559
Jurs Fnsa 1
0.84895
Jurs Fnsa 2
-1.12696
Jurs Fnsa 3
-0.15317
Jurs Fpsa 1
0.15104
Jurs Fpsa 2
0.06351
Jurs Fpsa 3
0.01599
Jurs Pnsa 1
268.787
Jurs Pnsa 2
-356.805
Jurs Pnsa 3
-48.4934
Jurs Ppsa 1
47.8222
Jurs Ppsa 3
5.06259
Jurs Wnsa 1
85.1007
Jurs Wnsa 2
-112.968
Jurs Wnsa 3
-15.3535
Jurs Wpsa 1
15.141
Jurs Wpsa 3
1.60286
Num Pi Bonds
0
Tcm Name En
Jimsonweed Root
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.362
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.8
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
0.866
Admet Ext Ppb
-4.7393
Drug Likeness
0.699
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
0
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
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.0731
Shadow Xyfrac
0.72361
Shadow Xzfrac
0.71817
Shadow Yzfrac
0.717
Strain Energy
16.52
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
166.063
Molecular Sasa
337.447
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.72392
Shadow Ylength
6.86556
Shadow Zlength
4.09373
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)[C@@H](CO)C(=O)O
Molecular Savol
297.813
Molecule Weight
166.19
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.29405
Admet Solubility
-0.572
Canonical Smiles
C1=CC=C(C=C1)C(CO)C(=O)O
Herb Alias Names
16202-15-6(S)-3-Hydroxy-2-phenylpropanoic acid(-)-Tropic acid(2S)-3-hydroxy-2-phenylpropanoic acidL-Tropic acidTropic acid, (-)-Tropic acid, (S)-(S)-(-)-Tropic acidUNII-S66C94T64W
Minimized Energy
1.61
Molecular Weight
166.060
Molecular Volume
130.68
Molecular Weight
166.17
Num Macro Chains
0
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.639
Admet Ext Hepatotoxic
-6.78258
Admet Unknown Alog P98
0
Molecular Surface Area
174.52
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.339
Admet Ext Ppb Applicability#Md
7.84415
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.96616
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.329
Admet Ext Hepatotoxic Applicability#Md
7.48778
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.122793
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.972312
Quantitative Estimate Of Drug Likeness（Qed）
0.699