ITCMDBv1
IngredientID 14622

Cis-4-decenoic acid

C10H18O2

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14622
Core Entity Id
19417
Source Entity Count
1
Preferred Name
Cis-4-decenoic acid
Name En
Pubchem Id
5312351
Smiles Canonical
CCCCCC=CCCC(=O)O
Molecular Formula
C10H18O2
Molecular Weight
170.2520
Inchikey
XKZKQTCECFWKBN-SREVYHEPSA-N
Inchi
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-
Isomeric Smiles
CCCCC/C=C\CCC(=O)O
Cas Id
Ob Score
Mol Logp
2.9877
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
7
Drug Likeness
0.4710
Polar Surface Area
37.2900
Molecular Volume
158.1200
Alogp
3.2110

Names

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

Name
Cis-4-decenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-4-decenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-4-Decenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-4-decenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-4-Decenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-4-Decenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-dec-4-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-dec-4-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-cis-Decenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-cis-Decenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4Z-decenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4Z-decenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
505-90-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
505-90-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6PR4L1KTAZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
6PR4L1KTAZ
Role
alias
Source
HERB_v2
Preferred
No
Name
Obtusilic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Obtusilic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6PR4L1KTAZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6PR4L1KTAZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4-decenoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-obtusilic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-obtusilic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-4-decenoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-4-decenoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-Decenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-dec-4-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Decenoic acid, (4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Decenoic acid, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4E-decenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
57602-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10:1n-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
S0TXC5QGPU
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRANS-4-DECENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S0TXC5QGPU
Role
alias
Source
itcmdb_public
Preferred
No
Name
三钻风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN ZUAN FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(Z)-4-Decenoic acid(Z)-dec-4-enoic acid4-cis-Decenoic acid4Z-decenoic acid505-90-86PR4L1KTAZObtusilic acidUNII-6PR4L1KTAZcis-4-decenoicacidcis-obtusilic acidTrans-4-decenoicacid(E)-4-Decenoic acid(E)-dec-4-enoic acid4-Decenoic acid, (4E)-4-Decenoic acid, (E)-4E-decenoic acid57602-94-5C10:1n-6S0TXC5QGPUTRANS-4-DECENOIC ACIDUNII-S0TXC5QGPU三钻风SAN ZUAN FENGJapanese Spicebush

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020779HBIN046686
Npass
NPC289653NPC230348
Tcmid
2595848424843
Pub Chem
53123515282726
Tcmbank
TCMBANKIN027145TCMBANKIN006751TCMBANKIN053382
Etcm Ingredient
cis-4-Decenoic acid
Itcmdb Generated
ITX-INGREDIENT-465BE311F141ITX-INGREDIENT-FCD93B0F1729

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.08496
Jx
3.03016
Jy
3.10583
Bic
0.83367
Cic
0.5
Phi
8.02194
Sic
0.86052
Log D
1.762
Sc 0
12
Sc 1
11
Sc 2
11
Alog P
3.211
Chi 0
9.2342
Chi 1
5.77005
Chi 2
4.30384
In Ch I
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-
Mol Wt
170.252
Pmi X
40.4713
Energy
0.56
Sc 3 C
1
Sc 3 P
9
Smiles
CCCCCC=CCCC(=O)O
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
2.38502
Chi V 0
7.7528
Chi V 1
4.63822
Chi V 2
2.89959
Kappa 1
12
Kappa 2
9.0909
Kappa 3
11.1111
Mol Log P
2.9877
Sc 3 Ch
0
Alog P Mr
50.594
Chi 3 Ch
0
Dipole X
4.93041
Dipole Y
0.02255
Dipole Z
0.00052
Iac Mean
1.23095
In Ch Ikey
XKZKQTCECFWKBN-SREVYHEPSA-N
Is Chiral
0
Tcm Name
三钻风
Admet Bbb
0.235
Chi V 3 C
0.06454
Chi V 3 P
1.66588
Es Sum D O
10.1
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
36.9288
Jurs Rasa
0.72661
Jurs Rncg
0.31282
Jurs Rncs
16.8933
Jurs Rpcg
0.87492
Jurs Rpcs
8.87528
Jurs Rpsa
0.27338
Jurs Sasa
385.916
Jurs Tasa
280.412
Jurs Tpsa
105.504
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
55.9951
Shadow Xz
40.3051
Shadow Yz
17.9177
Shadow Nu
4.20997
Tcm Name2
SAN ZUAN FENG
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2019.mol2
Reference
6, 1521, 2825, 2956
Chi V 3 Ch
0
Dipole Mag
4.93046
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
8.32
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.37
Kappa 2 Am
8.46643
Kappa 3 Am
10.4895
Num Hdonors
1
Num Chains
2
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
4.044
Es Sum Dss C
-0.715
Es Sum S Ch3
2.174
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.179
Jurs Dpsa 3
48.088
Jurs Fnsa 1
0.89798
Jurs Fnsa 2
-0.9523
Jurs Fnsa 3
-0.11502
Jurs Fpsa 1
0.10201
Jurs Fpsa 2
0.03013
Jurs Fpsa 3
0.00959
Jurs Pnsa 1
346.547
Jurs Pnsa 2
-367.506
Jurs Pnsa 3
-44.3861
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.70194
Jurs Wnsa 1
133.738
Jurs Wnsa 2
-141.826
Jurs Wnsa 3
-17.1293
Jurs Wpsa 1
15.193
Jurs Wpsa 3
1.42864
Num Pi Bonds
0
Tcm Name En
Japanese Spicebush
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
5.741
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
2
Num H Donors
1
Admet Alog P98
3.211
Admet Ext Ppb
0.917026
Drug Likeness
0.471
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.52313
Shadow Xyfrac
0.57499
Shadow Xzfrac
0.82793
Shadow Yzfrac
0.7746
Strain Energy
1.61
Es Count Ss Ch2
6
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
170.131
Molecular Sasa
395.316
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.316
Shadow Ylength
6.80235
Shadow Zlength
3.4005
Admet Bbb Level
1
Isomeric Smiles
CCCCC/C=C\CCC(=O)O
Molecular Savol
341.073
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.24328
Admet Solubility
-2.37
Canonical Smiles
CCCCCC=CCCC(=O)O
Herb Alias Names
505-90-8Obtusilic acid(Z)-4-Decenoic acid(Z)-dec-4-enoic acid4-cis-Decenoic acidUNII-6PR4L1KTAZ6PR4L1KTAZ4Z-decenoic acidcis-obtusilic acid
Minimized Energy
-1.05
Molecular Weight
170.130
Molecular Volume
158.12
Molecular Weight
170.25 g/mol
Num Macro Chains
0
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.287
Admet Ext Hepatotoxic
-9.77536
Admet Unknown Alog P98
0
Molecular Surface Area
211.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.199
Admet Ext Ppb Applicability#Md
8.42197
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7723
Admet Ext Ppb Applicability#Mdpvalue
0.999824
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
9.69273
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033478
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.166039
Quantitative Estimate Of Drug Likeness（Qed）
0.471