Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Experiment: 1Herb: 10Ingredient: 1Reference: 8Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19962
- Core Entity Id
- 25368
- Source Entity Count
- 1
- Preferred Name
- Genipin
- Name En
- Pubchem Id
- 442424
- Smiles Canonical
- COC(=O)C1=CC[C@@H](O)[C@H]2C(CO)=CC[C@@H]12
- Molecular Formula
- C11H14O5
- Molecular Weight
- 226.2280
- Inchikey
- AZKVWQKMDGGDSV-BCMRRPTOSA-N
- Inchi
- InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
- Isomeric Smiles
- COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O
- Cas Id
- 6902-77-8
- Ob Score
- 26.0600
- Mol Logp
- -0.0533
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5100
- Polar Surface Area
- 66.7500
- Molecular Volume
- 184.1900
- Alogp
- 0.4380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genipin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genipin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genipin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genipin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
genipin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gardenia jasminoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Genipin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Genipin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4aS,7aS)-1-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6902-77-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6902-77-8
Role
alias
Source
TCMBank
Preferred
No
Name
6902-77-8
Role
alias
Source
HERB_v2
Preferred
No
Name
A3V2NE52YG
Role
alias
Source
itcmdb_public
Preferred
No
Name
A3V2NE52YG
Role
alias
Source
HERB_v2
Preferred
No
Name
C09780
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5298
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5298
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1317787
Role
alias
Source
TCMBank
Preferred
No
Name
Genipin
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2213D09
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00888600
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00888600
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472994
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13526030
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397100
Role
alias
Source
TCMBank
Preferred
No
Name
ST080860
Role
alias
Source
HERB_v2
Preferred
No
Name
ST080860
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-A3V2NE52YG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-A3V2NE52YG
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
栀子; 京尼平; 杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZI; JING NI PING; DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
fruit of Cape Jasmine Fruit; Genipa; Eucommia bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栀子Gardenia jasminoides(+)-Genipin(1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1R,4aS,7aS)-1-hydroxy-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl ester6902-77-8A3V2NE52YGC09780CHEBI:5298CHEMBL1317787HMS2213D09MFCD00888600MLS002472994SCHEMBL13526030SMR001397100ST080860UNII-A3V2NE52YGmethyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal栀子; 京尼平; 杜仲ZHI ZI; JING NI PING; DU ZHONGfruit of Cape Jasmine Fruit; Genipa; Eucommia bark
Cross References
Trusted external identifiers retained for this final record.
Cas
6902-77-8
Hit
C0527
Herb
HBIN027445
Npass
NPC211455
Tcmid
8272
Tcmsp
MOL001648
Sym Map
SMIT00116
Tcm Id
150911523316131161321613319098190991910019101247082470924710247114141
Pub Chem
442424
Tcmbank
TCMBANKIN036876TCMBANKIN052999
Etcm Ingredient
Genipin
Itcmdb Generated
ITX-INGREDIENT-2C8EDD1E6A1BITX-INGREDIENT-9E2DCDEC3330
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.19026
Jy
2.27751
Bic
0.80982
Cic
0.5
Phi
3.2318
Sic
0.875
Log D
0.438
Sc 0
16
Sc 1
17
Sc 2
24
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
0.438
Chi 0
11.7067
Chi 1
7.68507
Chi 2
6.5909
In Ch I
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1
Mol Wt
226.228
Pmi X
70.9664
Cas Id
6902-77-8
Energy
40.16
Sc 3 C
6
Sc 3 P
34
Smiles
[C@]12([H])[C@]([H])(C(C([H])([H])O[H])=C([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])C([H])=C2C(OC([H])([H])[H])=O
Zagreb
82
37 Flag
37
Chi 3 C
1.02134
Chi 3 P
5.97108
Chi V 0
9.21899
Chi V 1
5.44883
Chi V 2
4.25922
C Count
12
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.20415
Mol Log P
-0.05330000000000013
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
60.152
Chi 3 Ch
0
Dipole X
-6.94793
Dipole Y
1.21383
Dipole Z
-1.19457
Iac Mean
1.40563
In Ch Ikey
AZKVWQKMDGGDSV-BCMRRPTOSA-N
Is Chiral
0
Ob Score
26.0626.06033526.06033535
Suppress
0
Tcm Name
栀子
Admet Bbb
-1.093
Chi V 3 C
0.56233
Chi V 3 P
3.49255
Es Sum D O
11.553
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
44.9804
Jurs Rasa
0.61585
Jurs Rncg
0.24629
Jurs Rncs
10.1862
Jurs Rpcg
0.5701
Jurs Rpcs
4.54395
Jurs Rpsa
0.38414
Jurs Sasa
386.691
Jurs Tasa
238.145
Jurs Tpsa
148.546
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
56.8769
Shadow Xz
45.5374
Shadow Yz
29.4026
Shadow Nu
2.32647
Tcm Name2
ZHI ZI; JING NI PING; DU ZHONG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/栀子/structure/genipin.mol2
Reference
2, 658, 5501
Chi V 3 Ch
0
Dipole Mag
7.1536
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
19.094
Es Sum Ss O
4.727
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.5135
Kappa 2 Am
4.49116
Kappa 3 Am
1.87213
Num Hdonors
2
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
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
3.673
Es Sum Dss C
1.152
Es Sum S Ch3
1.359
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-113.766
Jurs Dpsa 3
62.2965
Jurs Fnsa 1
0.6471
Jurs Fnsa 2
-1.0303
Jurs Fnsa 3
-0.13982
Jurs Fpsa 1
0.35289
Jurs Fpsa 2
0.17844
Jurs Fpsa 3
0.02129
Jurs Pnsa 1
250.229
Jurs Pnsa 2
-398.407
Jurs Pnsa 3
-54.0634
Jurs Ppsa 1
136.462
Jurs Ppsa 3
8.23312
Jurs Wnsa 1
96.7612
Jurs Wnsa 2
-154.061
Jurs Wnsa 3
-20.9058
Jurs Wpsa 1
52.7687
Jurs Wpsa 3
3.18367
Num Pi Bonds
0
Tcm Name En
Gardenia jasminoides
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
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
1.091
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.652
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
0.438
Admet Ext Ppb
-2.91004
Drug Likeness
0.51
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
2
Es Count Dss C
3
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
16
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.17059
Shadow Xyfrac
0.6302
Shadow Xzfrac
0.66685
Shadow Yzfrac
0.75793
Strain Energy
9.2
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
224.105
Molecular Sasa
397.661
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6043
Shadow Ylength
7.16034
Shadow Zlength
5.41775
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O
Molecular Savol
346.592
Molecule Weight
226.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.88173
Admet Solubility
-0.819
Canonical Smiles
COC(=O)C1=COC(C2C1CC=C2CO)O
Herb Alias Names
6902-77-8(+)-GenipinUNII-A3V2NE52YG1,4a,5,7a-Tetrahydro-1-hydroxy-7-(hydroxymethyl)-cyclopenta(c)pyran-4-carboxylic acid methyl esterA3V2NE52YGCHEBI:5298methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateMFCD00888600ST080860
Minimized Energy
30.96
Molecular Weight
224.100
Molecular Volume
184.19
Molecular Weight
224.253
Molecule Formula
C11H14O5
Num Macro Chains
0
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Molecular Formula
C11H14O5
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.3
Admet Ext Hepatotoxic
-6.35751
Admet Unknown Alog P98
0
Molecular Surface Area
228.37
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
66.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.303
Admet Ext Ppb Applicability#Md
11.6242
Fda Maximum Daily Dose (Fdamdd)
0.912
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9507
Admet Ext Ppb Applicability#Mdpvalue
0.200855
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
11.1886
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003278
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003344
Quantitative Estimate Of Drug Likeness（Qed）
0.526