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Herb: 12Ingredient: 1Target: 2Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21750
- Core Entity Id
- 27362
- Source Entity Count
- 1
- Preferred Name
- Hydroginkgolinic acid
- Name En
- Pubchem Id
- 5318118
- Smiles Canonical
- CCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Molecular Formula
- C21H34O3
- Molecular Weight
- 334.5000
- Inchikey
- DNTSXRMSSGNLFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24/h14,16-17,22H,2-13,15H2,1H3,(H,23,24)
- Isomeric Smiles
- CCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
- Cas Id
- Ob Score
- 16.4330
- Mol Logp
- 6.3340
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3910
- Polar Surface Area
- 57.5300
- Molecular Volume
- 305.2600
- Alogp
- 7.6340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroginkgolinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydroginkgolinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroginkgolinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydroginkgolinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroginkgolinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-6-myristyl-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-tetradecyl-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-tetradecylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-6-tetradecylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
59204-69-2
Role
alias
Source
TCMBank
Preferred
No
Name
59204-69-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
59204-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Tetradecylsalicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Tetradecylsalicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-Tetradecylsalicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSWEH
Role
alias
Source
TCMBank
Preferred
No
Name
AK316491
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027323905
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2-hydroxy-6-tetradecyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-6-tetradecyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2-hydroxy-6-tetradecyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK1E7909
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40415735
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40415735
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415735
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63392682
Role
alias
Source
HERB_v2
Preferred
No
Name
Q63392682
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroginkgolinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-6-myristyl-benzoic acid2-hydroxy-6-tetradecyl-benzoic acid2-hydroxy-6-tetradecylbenzoic acid59204-69-26-Tetradecylsalicylic acidAC1NSWEHAK316491AKOS027323905Benzoic acid, 2-hydroxy-6-tetradecyl-CTK1E7909DTXSID40415735Q63392682白果BAI GUOGinkgo Nut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029681
Npass
NPC104316
Tcmid
311329717
Tcmsp
MOL008906
Sym Map
SMIT01198SMIT15796
Pub Chem
5318118
Tcmbank
TCMBANKIN015247TCMBANKIN053054
Etcm Ingredient
Hydroginkgolinic acid
Itcmdb Generated
ITX-INGREDIENT-B48B3D3DBFC2ITX-INGREDIENT-E1154CF20631
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.83272
Jx
2.02131
Jy
2.05994
Bic
0.58924
Cic
1.75223
Phi
11.4178
Sic
0.61782
Log D
6.161
Sc 0
24
Sc 1
24
Sc 2
28
Type
Other ingredients
Alog P
7.634
Chi 0
17.6231
Chi 1
11.6639
Chi 2
9.16739
In Ch I
InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24/h14,16-17,22H,2-13,15H2,1H3,(H,23,24)
Mol Wt
334.5
Pmi X
79.2056
Energy
18.41
Sc 3 C
4
Sc 3 P
32
Smiles
CCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Zagreb
104
Chi 3 C
0.84681
Chi 3 P
6.63404
Chi V 0
15.2271
Chi V 1
9.70601
Chi V 2
6.7555
Kappa 1
22.0417
Kappa 2
14.199
Kappa 3
9.92578
Mol Log P
6.334000000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.364
Chi 3 Ch
0
Dipole X
13.8805
Dipole Y
5.80648
Dipole Z
0.00035
Iac Mean
1.20337
In Ch Ikey
DNTSXRMSSGNLFL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.43316.4331189916.433119
Suppress
0
Tcm Name
白果
Chi V 3 C
0.27475
Chi V 3 P
4.64229
Es Sum D O
11.201
Es Sum T N
0
E Adj Equ
265.034
E Adj Mag
325.212
Hba Count
1
Hbd Count
1
Iac Total
69.7956
Jurs Rasa
0.80442
Jurs Rncg
0.19359
Jurs Rncs
7.21843
Jurs Rpcg
0.63997
Jurs Rpcs
6.6465
Jurs Rpsa
0.19557
Jurs Sasa
633.822
Jurs Tasa
509.862
Jurs Tpsa
123.961
Num Atoms
24
Num Bonds
24
Num Rings
1
Shadow Xy
108.075
Shadow Xz
71.6853
Shadow Yz
22.2676
Shadow Nu
7.26
Tcm Name2
BAI GUO
V Adj Equ
238.358
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3947.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
15.046
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
18.849
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.8538
Kappa 2 Am
13.1403
Kappa 3 Am
9.03743
Num Hdonors
2
Num Chains
4
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
4.966
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.689
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.04
Es Sum S Ch3
2.252
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-585.517
Jurs Dpsa 3
66.5716
Jurs Fnsa 1
0.96189
Jurs Fnsa 2
-1.789
Jurs Fnsa 3
-0.09844
Jurs Fpsa 1
0.0381
Jurs Fpsa 2
0.01744
Jurs Fpsa 3
0.00659
Jurs Pnsa 1
609.67
Jurs Pnsa 2
-1133.9
Jurs Pnsa 3
-62.3901
Jurs Ppsa 1
24.1526
Jurs Ppsa 3
4.18141
Jurs Wnsa 1
386.422
Jurs Wnsa 2
-718.693
Jurs Wnsa 3
-39.5443
Jurs Wpsa 1
15.3085
Jurs Wpsa 3
2.65027
Num Pi Bonds
0
Tcm Name En
Ginkgo Nut
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
16.246
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
7.634
Admet Ext Ppb
2.94819
Drug Likeness
0.391
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
2
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
6
Organic Count
24
Rad Of Gyration
5.43324
Shadow Xyfrac
0.5288
Shadow Xzfrac
0.85394
Shadow Yzfrac
0.791
Strain Energy
18.78
Es Count Ss Ch2
13
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
334.251
Molecular Sasa
633.93
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.687
Shadow Ylength
8.27868
Shadow Zlength
3.40041
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Molecular Savol
543.218
Molecule Weight
334.55
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.536251
Admet Solubility
-5.656
Canonical Smiles
CCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
Herb Alias Names
59204-69-26-Tetradecylsalicylic acidBenzoic acid, 2-hydroxy-6-tetradecyl-2-hydroxy-6-tetradecylbenzoic acidDTXSID40415735Q63392682
Minimized Energy
-0.37
Molecular Weight
334.250
Molecular Volume
305.26
Molecular Weight
334.5 g/mol
Molecule Formula
C21H34O3
Num Macro Chains
0
Molecular Formula
C21H34O3
Molecular Formula
C21H34O3
Molecular Formula
C21H34O3
Num Rotatable Bonds
14
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
14
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.84
Admet Ext Hepatotoxic
-6.22876
Admet Unknown Alog P98
0
Molecular Surface Area
386.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
12.4942
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3968
Admet Ext Ppb Applicability#Mdpvalue
0.027199
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
10.3899
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035846
Quantitative Estimate Of Drug Likeness（Qed）
0.391