ITCMDBv1
IngredientID 19960

Genipic acid

C9H12O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19960
Core Entity Id
25365
Source Entity Count
1
Preferred Name
Genipic acid
Name En
Pubchem Id
78384968
Smiles Canonical
O=C(O)C[C@@H]1CCC2=C1[C@@H](O)OC2
Molecular Formula
C9H12O4
Molecular Weight
184.1910
Inchikey
KWBASGHXHPTPGU-UHFFFAOYSA-N
Inchi
InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)
Isomeric Smiles
C1CC2=C(C1CC(=O)O)C(OC2)O
Cas Id
Ob Score
Mol Logp
0.5163
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.6140
Polar Surface Area
66.7600
Molecular Volume
145.0800
Alogp
0.4040

Names

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

Name
Genipic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Genipic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Genipic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genipic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genipic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genipic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
京尼平
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING NI PING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Genipa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-oxabicyclo[3.3.0]oct-1(5)-eneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-oxabicyclo[3.3.0]oct-1(5)-eneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:156151
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:156151
Role
alias
Source
HERB_v2
Preferred
No
Name
genipicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

京尼平JING NI PINGGenipa2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)acetic acid2-hydroxy-3-oxabicyclo[3.3.0]oct-1(5)-eneacetic acidCHEBI:156151genipicacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027443
Tcmid
310148271
Sym Map
SMIT24076
Pub Chem
78384968
Tcmbank
TCMBANKIN039228
Etcm Ingredient
Genipic acid
Itcmdb Generated
ITX-INGREDIENT-4E99060EB0C2ITX-INGREDIENT-6F6D9B6A501C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.39274
Jx
2.03597
Jy
2.13741
Bic
0.84818
Cic
0.30769
Phi
2.19182
Sic
0.91684
Log D
-0.997
Sc 0
13
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
0.404
Chi 0
9.42228
Chi 1
6.18154
Chi 2
5.85904
In Ch I
InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)
Mol Wt
184.191
Pmi X
46.3101
Energy
37.63
Sc 3 C
5
Sc 3 P
26
Smiles
C1([H])([H])[C@@]([H])(C([H])([H])C(=O)O[H])C([C@@]([H])(O[H])OC2([H])[H])=C2C1([H])[H]
Zagreb
68
Chi 3 C
1.08839
Chi 3 P
4.42092
Chi V 0
7.19405
Chi V 1
4.41481
Chi V 2
3.55572
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.77514
Mol Log P
0.5163
Sc 3 Ch
0
Version
v2
Alog P Mr
44.569
Chi 3 Ch
0
Dipole X
1.00476
Dipole Y
-0.18938
Dipole Z
0.46731
Iac Mean
1.4619
In Ch Ikey
KWBASGHXHPTPGU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
京尼平
Admet Bbb
-1.103
Chi V 3 C
0.46992
Chi V 3 P
2.74515
Es Sum D O
10.505
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
36.5475
Jurs Rasa
0.48876
Jurs Rncg
0.25422
Jurs Rncs
10.1873
Jurs Rpcg
0.47196
Jurs Rpcs
4.67368
Jurs Rpsa
0.51123
Jurs Sasa
332.07
Jurs Tasa
162.306
Jurs Tpsa
169.765
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
44.879
Shadow Xz
38.0234
Shadow Yz
26.7961
Shadow Nu
1.97799
Tcm Name2
JING NI PING
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/3277.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.12419
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
18.044
Es Sum Ss O
5.02
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.8693
Kappa 2 Am
3.21262
Kappa 3 Am
1.52344
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.138
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
-154.307
Jurs Dpsa 3
64.527
Jurs Fnsa 1
0.73234
Jurs Fnsa 2
-1.0497
Jurs Fnsa 3
-0.1648
Jurs Fpsa 1
0.26765
Jurs Fpsa 2
0.14675
Jurs Fpsa 3
0.02951
Jurs Pnsa 1
243.189
Jurs Pnsa 2
-348.572
Jurs Pnsa 3
-54.7249
Jurs Ppsa 1
88.8816
Jurs Ppsa 3
9.80213
Jurs Wnsa 1
80.7557
Jurs Wnsa 2
-115.751
Jurs Wnsa 3
-18.1725
Jurs Wpsa 1
29.5149
Jurs Wpsa 3
3.25499
Num Pi Bonds
0
Tcm Name En
Genipa
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.313
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.855
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
0.404
Admet Ext Ppb
-6.37086
Drug Likeness
0.614
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
9
Organic Count
13
Rad Of Gyration
1.87969
Shadow Xyfrac
0.62756
Shadow Xzfrac
0.76538
Shadow Yzfrac
0.74116
Strain Energy
5.34
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
184.074
Molecular Sasa
339.474
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.91284
Shadow Ylength
7.21413
Shadow Zlength
5.01156
Admet Bbb Level
3
Isomeric Smiles
C1CC2=C(C1CC(=O)O)C(OC2)O
Molecular Savol
295.806
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.74952
Admet Solubility
-0.701
Canonical Smiles
C1CC2=C(C1CC(=O)O)C(OC2)O
Herb Alias Names
CHEBI:1561512-hydroxy-3-oxabicyclo[3.3.0]oct-1(5)-eneacetic acid2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)acetic acid
Minimized Energy
32.29
Molecular Weight
184.070
Molecular Volume
145.08
Molecular Weight
184.189
Num Macro Chains
0
Molecular Formula
C9H12O4
Molecular Formula
C9H12O4
Molecular Formula
C9H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.454
Admet Ext Hepatotoxic
-5.74021
Admet Unknown Alog P98
0
Molecular Surface Area
177.25
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
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.355
Admet Ext Ppb Applicability#Md
10.4458
Fda Maximum Daily Dose (Fdamdd)
0.979
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.887
Admet Ext Ppb Applicability#Mdpvalue
0.758699
Molecular Fractional Polar Surface Area
0.376
Admet Ext Hepatotoxic Applicability#Md
12.8093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027245
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.614