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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37735
- Core Entity Id
- 58434
- Source Entity Count
- 1
- Preferred Name
- 11-hydroxy-9-tridecenoicacid
- Name En
- Pubchem Id
- 5318367
- Smiles Canonical
- CCC(C=CCCCCCCCC(=O)O)O
- Molecular Formula
- C13H24O3
- Molecular Weight
- 228.3320
- Inchikey
- NSVPCFNUUARRKL-CSKARUKUSA-N
- Inchi
- InChI=1S/C13H24O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h8,10,12,14H,2-7,9,11H2,1H3,(H,15,16)/b10-8+
- Isomeric Smiles
- CCC(/C=C/CCCCCCCC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1288
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4460
- Polar Surface Area
- 57.5300
- Molecular Volume
- 212.3100
- Alogp
- 3.4770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-Hydroxy-9-tridecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-Hydroxy-9-tridecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-hydroxy-9-tridecenoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-hydroxy-9-tridecenoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
醋柳果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU LIU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9E)-11-hydroxytridec-9-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9E)-11-hydroxytridec-9-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-11-hydroxytridec-9-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-11-hydroxytridec-9-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
105798-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
105798-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Hydroxy-9-tridecenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Hydroxy-9-tridecenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Hydroxy-9-tridecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Hydroxy-9-tridecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Hydroxy-9E-tridecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Hydroxy-9E-tridecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:165449
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165449
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01050437
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01050437
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-Hydroxy-9-tridecenoic acid醋柳果CU LIU GUOSeabuckthorn Fruit(9E)-11-hydroxytridec-9-enoic acid(E)-11-hydroxytridec-9-enoic acid105798-56-911-Hydroxy-9-tridecenoate11-Hydroxy-9E-tridecenoic acidCHEBI:165449LMFA01050437
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000437
Tcmid
10783
Pub Chem
5318367
Tcmbank
TCMBANKIN033542TCMBANKIN048241
Etcm Ingredient
11-Hydroxy-9-tridecenoic acid
Itcmdb Generated
ITX-INGREDIENT-28777FF7FDFBITX-INGREDIENT-6502B32FE123
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27439
Jx
3.09004
Jy
3.17195
Bic
0.80108
Cic
0.7256
Phi
10.3811
Sic
0.81859
Log D
2.029
Sc 0
16
Sc 1
15
Sc 2
16
Alog P
3.477
Chi 0
12.2258
Chi 1
7.6639
Chi 2
5.95949
In Ch I
InChI=1S/C13H24O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h8,10,12,14H,2-7,9,11H2,1H3,(H,15,16)/b10-8+
Mol Wt
228.332
Pmi X
18.7519
Energy
1.65
Sc 3 C
2
Sc 3 P
14
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O)O[H]
Zagreb
62
Chi 3 C
0.69692
Chi 3 P
3.67532
Chi V 0
10.1916
Chi V 1
6.22975
Chi V 2
4.10392
Kappa 1
16
Kappa 2
11.4844
Kappa 3
13
Mol Log P
3.128800000000001
Sc 3 Ch
0
Alog P Mr
65.912
Chi 3 Ch
0
Dipole X
7.56604
Dipole Y
5.42033
Dipole Z
0.64087
Iac Mean
1.24943
In Ch Ikey
NSVPCFNUUARRKL-CSKARUKUSA-N
Is Chiral
0
Tcm Name
醋柳果
Admet Bbb
-0.012
Chi V 3 C
0.16995
Chi V 3 P
2.53794
Es Sum D O
10.232
Es Sum T N
0
E Adj Equ
132.757
E Adj Mag
160
Hba Count
1
Hbd Count
1
Iac Total
49.9774
Jurs Rasa
0.69518
Jurs Rncg
0.25756
Jurs Rncs
9.82474
Jurs Rpcg
0.71027
Jurs Rpcs
7.37668
Jurs Rpsa
0.30481
Jurs Sasa
479.795
Jurs Tasa
333.548
Jurs Tpsa
146.247
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
72.3559
Shadow Xz
59.4903
Shadow Yz
15.4858
Shadow Nu
4.87736
Tcm Name2
CU LIU GUO
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2007_3d_all/10784.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
9.32929
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
17.668
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.33
Kappa 2 Am
10.8348
Kappa 3 Am
12.33
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.884
Es Sum Dss C
-0.698
Es Sum S Ch3
1.955
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-374.972
Jurs Dpsa 3
64.1914
Jurs Fnsa 1
0.89076
Jurs Fnsa 2
-1.34544
Jurs Fnsa 3
-0.12429
Jurs Fpsa 1
0.10923
Jurs Fpsa 2
0.0397
Jurs Fpsa 3
0.0095
Jurs Pnsa 1
427.383
Jurs Pnsa 2
-645.533
Jurs Pnsa 3
-59.6305
Jurs Ppsa 1
52.4112
Jurs Ppsa 3
4.56093
Jurs Wnsa 1
205.056
Jurs Wnsa 2
-309.723
Jurs Wnsa 3
-28.6104
Jurs Wpsa 1
25.1466
Jurs Wpsa 3
2.18831
Num Pi Bonds
0
Tcm Name En
Seabuckthorn Fruit
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
7.251
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.296
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
3.477
Admet Ext Ppb
0.443003
Drug Likeness
0.446
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
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
24
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
4.01273
Shadow Xyfrac
0.69009
Shadow Xzfrac
0.76785
Shadow Yzfrac
0.72037
Strain Energy
2.22
Es Count Ss Ch2
8
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
228.173
Molecular Sasa
474.883
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4391
Shadow Ylength
5.39371
Shadow Zlength
3.98556
Admet Bbb Level
2
Isomeric Smiles
CCC(/C=C/CCCCCCCC(=O)O)O
Molecular Savol
407.877
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.89326
Admet Solubility
-2.136
Canonical Smiles
CCC(C=CCCCCCCCC(=O)O)O
Herb Alias Names
11-Hydroxy-9-tridecenoic acid(9E)-11-hydroxytridec-9-enoic acid(E)-11-hydroxytridec-9-enoic acid11-Hydroxy-9-tridecenoate11-Hydroxy-9E-tridecenoic acidCHEBI:165449105798-56-9LMFA01050437
Minimized Energy
-0.57
Molecular Weight
228.170
Molecular Volume
212.31
Molecular Weight
228.328
Num Macro Chains
0
Molecular Formula
C13H24O3
Molecular Formula
C13H24O3
Molecular Formula
C13H24O3
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.963
Admet Ext Hepatotoxic
-19.033
Admet Unknown Alog P98
0
Molecular Surface Area
274.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.241
Admet Ext Ppb Applicability#Md
9.51719
Fda Maximum Daily Dose (Fdamdd)
0.870
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.442
Admet Ext Ppb Applicability#Mdpvalue
0.976193
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
8.46333
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009424
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.72126
Quantitative Estimate Of Drug Likeness（Qed）
0.446