ITCMDBv1
IngredientID 1751

Hydnocarpic acid

C16H28O2

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1751
Core Entity Id
5135
Source Entity Count
1
Preferred Name
Hydnocarpic acid
Name En
Pubchem Id
110680
Smiles Canonical
O=C(O)CCCCCCCCCC[C@@H]1C=CCC1
Molecular Formula
C16H28O2
Molecular Weight
252.3980
Inchikey
SRELFLQJDOTNLJ-HNNXBMFYSA-N
Inchi
InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)
Isomeric Smiles
C1CC(C=C1)CCCCCCCCCCC(=O)O
Cas Id
29106-32-9
Ob Score
14.3268
Mol Logp
4.9382
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
11
Drug Likeness
0.4180
Polar Surface Area
37.2900
Molecular Volume
239.0700
Alogp
5.3720

Names

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

Name
2-Cyclopentene-1-Undecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hydnocarpic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Cyclopentene-1-Undecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-cyclopentene-1-undecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-cyclopentene-1-undecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-cyclopentene-1-undecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-cyclopentene-1-undecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydnocarpic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydnocarpic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydnocarpic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydnocarpic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydnocarpic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大风子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA FENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chaulmoogratree Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R)-2-cyclopentene-1-undecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-cyclopentene-1-undecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-hydnocarpic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-hydnocarpic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-(2-Cyclopenten-1-yl)undecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-(2-Cyclopenten-1-yl)undecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
459-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
459-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
84492ZS09R
Role
alias
Source
HERB_v2
Preferred
No
Name
84492ZS09R
Role
alias
Source
itcmdb_public
Preferred
No
Name
94300-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
94300-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
D-HYDNOCARPICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Hydnocarpic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Hydnocarpic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
HYDNOCARPIC ACID [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDNOCARPIC ACID [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydnocarpic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydnocarpic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydnocarpic acid DL-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydnocarpic acid DL-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-313950
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-313950
Role
alias
Source
HERB_v2
Preferred
No
Name
U88T2W388K
Role
alias
Source
itcmdb_public
Preferred
No
Name
U88T2W388K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-84492ZS09R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-84492ZS09R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U88T2W388K
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-U88T2W388K
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Hydnocarpic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hydnocarpic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Cyclopentene-1-Undecanoic Acid大风子DA FENG ZIChaulmoogratree Seed(R)-2-cyclopentene-1-undecanoic acid(R)-hydnocarpic acid11-(2-Cyclopenten-1-yl)undecanoic acid11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid459-67-684492ZS09R94300-40-0D-HYDNOCARPICACIDDL-Hydnocarpic acidHYDNOCARPIC ACID [MI]Hydnocarpic acid DL-form [MI]NSC-313950U88T2W388KUNII-84492ZS09RUNII-U88T2W388Kd-Hydnocarpic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
29106-32-9
Herb
HBIN005486HBIN029650
Npass
NPC249004
Tcmid
311269696
Tcmsp
MOL005993
Sym Map
SMIT07674SMIT24464
Tcm Id
22898228993662
Pub Chem
110680164601
Tcmbank
TCMBANKIN053247TCMBANKIN058582
Etcm Ingredient
2-cyclopentene-1-undecanoic acidHydnocarpic acid
Itcmdb Generated
ITX-INGREDIENT-07EBF33252C2ITX-INGREDIENT-6229900F7992ITX-INGREDIENT-7074FAF11B09ITX-INGREDIENT-BEF3A9CA2475

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.57243
Jx
1.71137
Jy
1.73509
Bic
0.5952
Cic
1.59749
Phi
8.83409
Sic
0.6169
Log D
3.923
Sc 0
18
Sc 1
18
Sc 2
20
Type
Other ingredients
Alog P
5.372
Chi 0
13.0542
Chi 1
8.78769
Chi 2
6.9501
In Ch I
InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1
Mol Wt
252.3979999999999
Pmi X
20.032
Cas Id
29106-32-9
Energy
14.09
Sc 3 C
2
Sc 3 P
20
Smiles
C1([H])([H])C([H])([H])C([H])=C([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([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])=OC1CC(C=C1)CCCCCCCCCCC(=O)O
Zagreb
76
Chi 3 C
0.61237
Chi 3 P
4.61859
Chi V 0
11.5728
Chi V 1
7.67269
Chi V 2
5.52642
Kappa 1
16.0556
Kappa 2
10.88
Kappa 3
9.6
Mol Log P
4.938200000000004
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
76.345
Chi 3 Ch
0
Dipole X
-1.82425
Dipole Y
-11.9321
Dipole Z
0.25693
Iac Mean
1.16256
In Ch Ikey
SRELFLQJDOTNLJ-HNNXBMFYSA-NSRELFLQJDOTNLJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.32682614.3268264514.327
Suppress
0
Tcm Name
大风子
Admet Bbb
0.903
Chi V 3 C
0.23121
Chi V 3 P
3.82792
Es Sum D O
10.31
Es Sum T N
0
E Adj Equ
174.706
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
53.4779
Jurs Rasa
0.79534
Jurs Rncg
0.24829
Jurs Rncs
13.3022
Jurs Rpcg
0.88513
Jurs Rpcs
7.90998
Jurs Rpsa
0.20465
Jurs Sasa
513.816
Jurs Tasa
408.662
Jurs Tpsa
105.154
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
80.6039
Shadow Xz
64.6038
Shadow Yz
16.4946
Shadow Nu
4.98624
Tcm Name2
DA FENG ZI
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3938.mol2
Reference
6, 5501
Chi V 3 Ch
0
Dipole Mag
12.0734
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
8.498
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4276
Kappa 2 Am
10.3071
Kappa 3 Am
9.04784
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
4.712
Es Sum Dss C
-0.657
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
-435.079
Jurs Dpsa 3
53.026
Jurs Fnsa 1
0.92337
Jurs Fnsa 2
-1.23375
Jurs Fnsa 3
-0.09673
Jurs Fpsa 1
0.07662
Jurs Fpsa 2
0.02234
Jurs Fpsa 3
0.00647
Jurs Pnsa 1
474.447
Jurs Pnsa 2
-633.918
Jurs Pnsa 3
-49.6994
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.32663
Jurs Wnsa 1
243.779
Jurs Wnsa 2
-325.717
Jurs Wnsa 3
-25.5363
Jurs Wpsa 1
20.2283
Jurs Wpsa 3
1.70928
Num Pi Bonds
0
Tcm Name En
Chaulmoogratree Seed
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.259
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.875
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.372
Admet Ext Ppb
4.29947
Drug Likeness
0.418
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
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
1
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
5
Organic Count
18
Rad Of Gyration
5.07049
Shadow Xyfrac
0.69197
Shadow Xzfrac
0.75869
Shadow Yzfrac
0.70607
Strain Energy
2.5
Es Count Ss Ch2
12
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
252.209
Molecular Sasa
520.196
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6054
Shadow Ylength
5.65306
Shadow Zlength
4.13244
Admet Bbb Level
0
Isomeric Smiles
C1CC(C=C1)CCCCCCCCCCC(=O)OC1C[C@H](C=C1)CCCCCCCCCCC(=O)O
Molecular Savol
444.925
Molecule Weight
252.44
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.87407
Admet Solubility
-4.282
Canonical Smiles
C1CC(C=C1)CCCCCCCCCCC(=O)O
Herb Alias Names
Hydnocarpic acidDL-Hydnocarpic acidHydnocarpic acid, (+/-)-NSC-313950Hydnocarpic acid DL-form [MI]94300-40-0d-Hydnocarpic acidUNII-U88T2W388KU88T2W388K
Minimized Energy
11.59
Molecular Weight
252.210
Molecular Volume
239.07
Molecular Weight
252.392280.45
Num Macro Chains
0
Molecular Formula
C16H28O2
Molecular Formula
C16H28O2C18H32O2
Molecular Formula
C16H28O2
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.02
Admet Ext Hepatotoxic
-22.5034
Admet Unknown Alog P98
0
Molecular Surface Area
291.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
9.44064
Fda Maximum Daily Dose (Fdamdd)
0.0550.129
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5213
Admet Ext Ppb Applicability#Mdpvalue
0.981646
Molecular Fractional Polar Surface Area
0.127
Admet Ext Hepatotoxic Applicability#Md
7.078
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000927
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993839
Quantitative Estimate Of Drug Likeness（Qed）
0.418