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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19964
- Core Entity Id
- 25370
- Source Entity Count
- 1
- Preferred Name
- Genipinic acid
- Name En
- Pubchem Id
- 12310086
- Smiles Canonical
- CC(=O)O[C@H](C(=O)O)[C@@H]1CCC2=C1[C@@H](O)OC2
- Molecular Formula
- C11H14O6
- Molecular Weight
- 242.2270
- Inchikey
- XNIJPPBKASPAIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O6/c1-16-10(14)8(9(12)13)6-3-2-5-4-17-11(15)7(5)6/h6,8,11,15H,2-4H2,1H3,(H,12,13)
- Isomeric Smiles
- COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0846
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4080
- Polar Surface Area
- 93.0600
- Molecular Volume
- 191.3900
- Alogp
- 0.0640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genipinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Genipinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Genipinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genipinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genipinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genipinic acid
Role
preferred
Source
ETCM_v2
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)-3-methoxy-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)-3-methoxy-3-oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSVS9
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSVS9
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:172481
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172481
Role
alias
Source
HERB_v2
Preferred
No
Name
genipinicacid
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)-3-methoxy-3-oxopropanoic acid2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acidAC1NSVS9CHEBI:172481genipinicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027449
Tcmid
310158274
Sym Map
SMIT19199
Tcm Id
247124140
Pub Chem
12310086
Tcmbank
TCMBANKIN047232
Etcm Ingredient
Genipinic acid
Itcmdb Generated
ITX-INGREDIENT-535ACDEE242C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.09449
Jy
2.23771
Bic
0.79666
Cic
0.58823
Phi
3.38986
Sic
0.85608
Log D
-1.4
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
0.064
Chi 0
12.577
Chi 1
8.0029
Chi 2
7.67068
In Ch I
InChI=1S/C11H14O6/c1-16-10(14)8(9(12)13)6-3-2-5-4-17-11(15)7(5)6/h6,8,11,15H,2-4H2,1H3,(H,12,13)
Mol Wt
242.227
Pmi X
99.7146
Energy
39.04
Sc 3 C
7
Sc 3 P
34
Smiles
C12=C(C([H])([H])O[C@]1([H])O[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(OC(C([H])([H])[H])=O)C(=O)O[H]
Zagreb
88
Chi 3 C
1.52722
Chi 3 P
5.70919
Chi V 0
9.38079
Chi V 1
5.41897
Chi V 2
4.23569
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
Mol Log P
-0.08460000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.136
Chi 3 Ch
0
Dipole X
-2.1801
Dipole Y
1.24563
Dipole Z
0.12088
Iac Mean
1.50689
In Ch Ikey
XNIJPPBKASPAIZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
京尼平
Admet Bbb
-1.623
Chi V 3 C
0.58296
Chi V 3 P
3.14809
Es Sum D O
21.988
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
46.7136
Jurs Rasa
0.53855
Jurs Rncg
0.18349
Jurs Rncs
5.70154
Jurs Rpcg
0.28886
Jurs Rpcs
1.81398
Jurs Rpsa
0.46144
Jurs Sasa
389.719
Jurs Tasa
209.886
Jurs Tpsa
179.833
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
58.1536
Shadow Xz
42.5635
Shadow Yz
32.6421
Shadow Nu
1.89785
Tcm Name2
JING NI PING
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3280.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.51376
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
18.687
Es Sum Ss O
9.845
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3788
Kappa 2 Am
4.65533
Kappa 3 Am
2.29812
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-0.322
Es Sum S Ch3
1.168
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-98.4385
Jurs Dpsa 3
66.6848
Jurs Fnsa 1
0.62629
Jurs Fnsa 2
-1.24372
Jurs Fnsa 3
-0.14305
Jurs Fpsa 1
0.3737
Jurs Fpsa 2
0.37366
Jurs Fpsa 3
0.02806
Jurs Pnsa 1
244.079
Jurs Pnsa 2
-484.698
Jurs Pnsa 3
-55.7481
Jurs Ppsa 1
145.64
Jurs Ppsa 3
10.9367
Jurs Wnsa 1
95.1221
Jurs Wnsa 2
-188.896
Jurs Wnsa 3
-21.7261
Jurs Wpsa 1
56.7588
Jurs Wpsa 3
4.26222
Num Pi Bonds
0
Tcm Name En
Genipa
Admet Psa 2 D
94.092
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.58
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.783
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
0.064
Admet Ext Ppb
-5.13695
Drug Likeness
0.408
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
4
Es Count S Ch3
1
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
9
Organic Count
17
Rad Of Gyration
2.5151
Shadow Xyfrac
0.66037
Shadow Xzfrac
0.74393
Shadow Yzfrac
0.70348
Strain Energy
8.35
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.079
Molecular Sasa
396.626
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4203
Shadow Ylength
8.45088
Shadow Zlength
5.49059
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O
Molecular Savol
346.76
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.71939
Admet Solubility
-0.849
Canonical Smiles
COC(=O)C(C1CCC2=C1C(OC2)O)C(=O)O
Herb Alias Names
CHEBI:1724812-(3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]uran-4-yl)-3-methoxy-3-oxopropanoic acid
Minimized Energy
30.69
Molecular Weight
242.080
Molecular Volume
191.39
Molecular Weight
242.225
Num Macro Chains
0
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.103
Admet Ext Hepatotoxic
-6.70432
Admet Unknown Alog P98
0
Molecular Surface Area
234.1
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
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
13.7106
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.3203
Admet Ext Ppb Applicability#Mdpvalue
0.000371
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
14.2521
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011997
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.537