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Herb: 11Ingredient: 1Target: 8Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21418
- Core Entity Id
- 26993
- Source Entity Count
- 1
- Preferred Name
- 11-hexadecanoic acid
- Name En
- Pubchem Id
- 5312413
- Smiles Canonical
- CCCC/C=C\CCCCCCCCCC(=O)O
- Molecular Formula
- C16H30O2
- Molecular Weight
- 254.4140
- Inchikey
- JGMYDQCXGIMHLL-WAYWQWQTSA-N
- Inchi
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-
- Isomeric Smiles
- CCCC/C=C\CCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- 35.7759
- Mol Logp
- 5.3283
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3560
- Polar Surface Area
- 37.2900
- Molecular Volume
- 248.6700
- Alogp
- 5.9480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-Hexadecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
11Z-Hexadecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
11-Hexadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-Hexadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11-hexadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11-hexadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-hexadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11Z-Hexadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11Z-Hexadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11Z-hexadecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11z-hexadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11z-hexadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexadecenoic acid,z-11-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexadecenoic acid,z-11-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
浮萍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FU PING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Duckwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(11Z)-hexadec-11-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(11Z)-hexadec-11-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-11-hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-11-hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-hexadec-11-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-hexadec-11-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11(Z)-HEXADECENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
11(Z)-HEXADECENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2416-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2416-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecenoic acid, Z-11-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecenoic acid, Z-11-
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Palmitvaccenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Palmitvaccenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-Hexadecenoic Acid11Z-Hexadecenoic AcidHexadecenoic acid,z-11-柴胡浮萍Bupleurum chinenseFU PINGCommon DuckwoodRadix Bupleuri(11Z)-hexadec-11-enoic acid(Z)-11-hexadecenoic acid(Z)-hexadec-11-enoic acid11(Z)-HEXADECENOIC ACID2416-20-8Hexadecenoic acid, Z-11-cis-Palmitvaccenic acid1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
2271-34-3
Herb
HBIN000426HBIN000428HBIN000526HBIN029288HBIN048711
Npass
NPC159177NPC4891
Tcmid
3604239195409519493
Tcmsp
MOL009667MOL012367
Sym Map
SMIT01246SMIT10762
Tcm Id
9389
Pub Chem
53124135312414543388
Tcmbank
TCMBANKIN006166TCMBANKIN031339TCMBANKIN032177TCMBANKIN060822
Etcm Ingredient
11Z-hexadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-251991EA8FB1ITX-INGREDIENT-BDC2DE0F60F6ITX-INGREDIENT-E0317CE8B21F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.61436
Jx
2.99245
Jy
3.03655
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
Type
Other ingredients
Alog P
5.948
Chi 0
13.4768
Chi 1
8.77005
Chi 2
6.42516
In Ch I
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-
Mol Wt
254.4139999999999
Pmi X
54.0218
Energy
-0.07
Sc 3 C
1
Sc 3 P
15
Smiles
C(=O)(O[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])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCC=CCCCCCCCCCC(=O)OCCCCCC(=O)CCCCCCCCCC(=O)O
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
Mol Log P
5.328300000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.2
Chi 3 Ch
0
Dipole X
-11.7989
Dipole Y
-5.16593
Dipole Z
-0.00035
Iac Mean
1.14315
In Ch Ikey
JGMYDQCXGIMHLL-WAYWQWQTSA-N
Is Chiral
0
Ob Score
35.77585335.7758532135.776
Suppress
0
Tcm Name
柴胡浮萍
Admet Bbb
1.081
Chi V 3 C
0.06454
Chi V 3 P
3.15244
Es Sum D O
10.294
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
0.80316
Jurs Rncg
0.241
Jurs Rncs
12.8083
Jurs Rpcg
0.88513
Jurs Rpcs
8.55132
Jurs Rpsa
0.19683
Jurs Sasa
540.088
Jurs Tasa
433.781
Jurs Tpsa
106.307
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
85.3148
Shadow Xz
63.0353
Shadow Yz
19.0577
Shadow Nu
6.41639
Tcm Name2
Bupleurum chinenseFU PING
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/11-hexadecenoic acid.mol2/TCM_database/2007_3d_all/09494.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
12.8803
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
8.484
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 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
4.636
Es Sum Dss C
-0.663
Es Sum S Ch3
2.226
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-460.867
Jurs Dpsa 3
56.0241
Jurs Fnsa 1
0.92665
Jurs Fnsa 2
-1.27559
Jurs Fnsa 3
-0.09726
Jurs Fpsa 1
0.07334
Jurs Fpsa 2
0.02139
Jurs Fpsa 3
0.00647
Jurs Pnsa 1
500.478
Jurs Pnsa 2
-688.926
Jurs Pnsa 3
-52.5266
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.49751
Jurs Wnsa 1
270.302
Jurs Wnsa 2
-372.081
Jurs Wnsa 3
-28.369
Jurs Wpsa 1
21.393
Jurs Wpsa 3
1.88896
Num Pi Bonds
0
Tcm Name En
Common DuckwoodRadix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
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
13.687
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
3.01763
Drug Likeness
0.356
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
30
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
4.3912
Shadow Xyfrac
0.55126
Shadow Xzfrac
0.84949
Shadow Yzfrac
0.79012
Strain Energy
1.62
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
21.8201
Shadow Ylength
7.09265
Shadow Zlength
3.40068
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
0
Isomeric Smiles
CCCC/C=C\CCCCCCCCCC(=O)O
Molecular Savol
464.144
Molecule Weight
254.46
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76344
Admet Solubility
-4.387
Canonical Smiles
CCCCC=CCCCCCCCCCC(=O)O
Herb Alias Names
(Z)-11-hexadecenoic acid(Z)-hexadec-11-enoic acid2416-20-8(Z11)-Hexadecenoic acidHexadecenoic acid, Z-11-11Z-hexadecenoic acidcis-Palmitvaccenic acid(11Z)-hexadec-11-enoic acid11(Z)-HEXADECENOIC ACIDHexadecenoicacid,Z-11-
Minimized Energy
-1.69
Molecular Weight
254.220
Molecular Volume
248.67
Molecular Weight
254.408254.41 g/mol
Molecule Formula
C16H30O2
Num Macro Chains
0
Molecular Formula
C16H30O2
Molecular Formula
C16H30O2C16H30O3
Molecular Formula
C16H30O2
Num Rotatable Bonds
13
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
-6.41
Admet Ext Hepatotoxic
-19.0099
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)
0.014
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
7.02134
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995137
Quantitative Estimate Of Drug Likeness（Qed）
0.356