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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44884
- Core Entity Id
- 87895
- Source Entity Count
- 1
- Preferred Name
- cis-4-hexadecenoic acid
- Name En
- Pubchem Id
- 24949578
- Smiles Canonical
- CCCCCCCCCCC/C=C\CCC(=O)O
- Molecular Formula
- C16H29O2-
- Molecular Weight
- 254.4080
- Inchikey
- OXGMPGKZDZPDIF-SEYXRHQNSA-N
- Inchi
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-13H,2-11,14-15H2,1H3,(H,17,18)/b13-12-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.9480
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 245.9300
- Alogp
- 5.9480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
cis-4-hexadecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-4-hexadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN016604
Etcm Ingredient
cis-4-hexadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-2F5557B6333DITX-INGREDIENT-D47550D6644F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.61436
Jx
3.00916
Jy
3.05452
Bic
0.61544
Cic
1.55555
Phi
13.926
Sic
0.62695
Log D
4.499
Sc 0
18
Sc 1
17
Sc 2
17
Alog P
5.948
Chi 0
13.4768
Chi 1
8.77005
Chi 2
6.42516
Pmi X
68.2445
Energy
-0.09
Sc 3 C
1
Sc 3 P
15
Smiles
C(O[H])(=O)C([H])([H])C([H])([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([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.88502
Chi V 0
11.9954
Chi V 1
7.63822
Chi V 2
5.02092
C Count
16
Kappa 1
18
Kappa 2
15.0588
Kappa 3
17.0667
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.2
Chi 3 Ch
0
Dipole X
-11.5678
Dipole Y
2.16735
Dipole Z
-0.00062
Iac Mean
1.14315
Is Chiral
0
Tcm Name
大风子
Admet Bbb
1.081
Chi V 3 C
0.06454
Chi V 3 P
3.16588
Es Sum D O
10.266
Es Sum T N
0
E Adj Equ
151.02
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
54.8715
Jurs Rasa
0.79866
Jurs Rncg
0.24034
Jurs Rncs
13.0822
Jurs Rpcg
0.87492
Jurs Rpcs
8.87528
Jurs Rpsa
0.20133
Jurs Sasa
534.665
Jurs Tasa
427.018
Jurs Tpsa
107.647
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
85.5961
Shadow Xz
62.5345
Shadow Yz
19.7024
Shadow Nu
6.37627
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/大风子/Structure/cis-4-hexadecenoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
11.7691
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
8.456
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.37
Kappa 2 Am
14.4311
Kappa 3 Am
16.4396
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
4.128
Es Sum Dss C
-0.706
Es Sum S Ch3
2.253
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-454.479
Jurs Dpsa 3
56.36
Jurs Fnsa 1
0.92501
Jurs Fnsa 2
-1.27679
Jurs Fnsa 3
-0.09844
Jurs Fpsa 1
0.07498
Jurs Fpsa 2
0.02215
Jurs Fpsa 3
0.00697
Jurs Pnsa 1
494.572
Jurs Pnsa 2
-682.653
Jurs Pnsa 3
-52.6313
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
3.72872
Jurs Wnsa 1
264.431
Jurs Wnsa 2
-364.991
Jurs Wnsa 3
-28.1401
Jurs Wpsa 1
21.4365
Jurs Wpsa 3
1.99361
Num Pi Bonds
0
Tcm Name En
Hydnocarpus anthelmintica
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
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
14.266
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
5.948
Admet Ext Ppb
2.93135
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 Fragments
1
Num Hydrogens
30
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
4.45417
Shadow Xyfrac
0.52993
Shadow Xzfrac
0.84811
Shadow Yzfrac
0.77777
Strain Energy
1.6
Es Count Ss Ch2
12
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
254.225
Molecular Sasa
543.995
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.6828
Shadow Ylength
7.44926
Shadow Zlength
3.40054
Level1 Name En
parasites destroying
Admet Bbb Level
0
Molecular Savol
464.144
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.85373
Admet Solubility
-4.389
Minimized Energy
-1.69
Molecular Weight
253.220
Molecular Volume
245.93
Molecular Weight
254.408
Num Macro Chains
0
Molecular Formula
C16H29O2-
Molecular Formula
C16H30O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.529
Admet Ext Hepatotoxic
-15.6236
Admet Unknown Alog P98
0
Molecular Surface Area
315.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.145
Admet Ext Ppb Applicability#Md
9.48726
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7961
Admet Ext Ppb Applicability#Mdpvalue
0.978466
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
9.66569
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.174384
Quantitative Estimate Of Drug Likeness（Qed）
0.356