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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21900
- Core Entity Id
- 27527
- Source Entity Count
- 1
- Preferred Name
- Hypogaeic acid
- Name En
- Pubchem Id
- 6365142
- Smiles Canonical
- CCCCCCCC/C=C\CCCCCC(=O)O
- Molecular Formula
- C16H30O2
- Molecular Weight
- 254.4140
- Inchikey
- PJHOFUXBXJNUAC-MDZDMXLPSA-N
- Inchi
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9+
- Isomeric Smiles
- CCCCCCCC/C=C/CCCCCC(=O)O
- Cas Id
- 2416-19-5
- 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
- 243.1800
- Alogp
- 5.9480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypogaeic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypogaeic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypogaeic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypogaeic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蜜蜡; 落花生油
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI LA; LUO HUA SHENG YOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bee Wax; Peanut Oil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-hexadec-7-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-hexadec-7-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7E-hexadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7E-hexadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16:1n-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C16:1n-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID501436180
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID501436180
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301009353
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301009353
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadec-7-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadec-7-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypogeate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypogeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL410915
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL410915
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL634682
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL634682
Role
alias
Source
itcmdb_public
Preferred
No
Name
hypogeic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hypogeic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蜜蜡; 落花生油MI LA; LUO HUA SHENG YOUBee Wax; Peanut Oil(E)-hexadec-7-enoic acid7E-hexadecenoic acidC16:1n-9DTXCID501436180DTXSID301009353Hexadec-7-enoic acidHypogeateSCHEMBL410915SCHEMBL634682hypogeic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
2416-19-5
Herb
HBIN029851
Npass
NPC182767
Tcmid
31293
Tcmsp
MOL009544
Sym Map
SMIT10662
Pub Chem
6365142
Tcmbank
TCMBANKIN056171
Itcmdb Generated
ITX-INGREDIENT-CA3CCD9CE440
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.61436
Jx
3.03365
Jy
3.07847
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/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9+
Mol Wt
254.4139999999999
Pmi X
103.329
Cas Id
2416-19-5
Energy
-0.1
Sc 3 C
1
Sc 3 P
15
Smiles
C([H])([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])C([H])([H])C(O[H])=O
Zagreb
68
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
Kappa 1
18
Kappa 2
15.0588
Kappa 3
17.0667
Mol Log P
5.328300000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.2
Chi 3 Ch
0
Dipole X
11.7619
Dipole Y
-1.57935
Dipole Z
-0.00023
Iac Mean
1.14315
In Ch Ikey
PJHOFUXBXJNUAC-MDZDMXLPSA-N
Is Chiral
0
Ob Score
35.7758532135.776
Suppress
0
Tcm Name
蜜蜡; 落花生油
Admet Bbb
1.081
Chi V 3 C
0.06454
Chi V 3 P
3.15244
Es Sum D O
10.286
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
0.80427
Jurs Rncg
0.241
Jurs Rncs
12.86
Jurs Rpcg
0.88513
Jurs Rpcs
8.97889
Jurs Rpsa
0.19572
Jurs Sasa
539.044
Jurs Tasa
433.54
Jurs Tpsa
105.504
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
85.3436
Shadow Xz
61.3506
Shadow Yz
20.9356
Shadow Nu
6.24499
Tcm Name2
MI LA; LUO HUA SHENG YOU
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4224.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
11.8674
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
8.476
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
4.545
Es Sum Dss C
-0.673
Es Sum S Ch3
2.249
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-460.306
Jurs Dpsa 3
55.8753
Jurs Fnsa 1
0.92696
Jurs Fnsa 2
-1.27601
Jurs Fnsa 3
-0.09699
Jurs Fpsa 1
0.07303
Jurs Fpsa 2
0.0213
Jurs Fpsa 3
0.00667
Jurs Pnsa 1
499.675
Jurs Pnsa 2
-687.821
Jurs Pnsa 3
-52.2774
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.59795
Jurs Wnsa 1
269.347
Jurs Wnsa 2
-370.766
Jurs Wnsa 3
-28.1798
Jurs Wpsa 1
21.2215
Jurs Wpsa 3
1.93945
Num Pi Bonds
0
Tcm Name En
Bee Wax; Peanut Oil
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
13.781
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
2.67067
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
3.82292
Shadow Xyfrac
0.51495
Shadow Xzfrac
0.84942
Shadow Yzfrac
0.78888
Strain Energy
1.59
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
21.2379
Shadow Ylength
7.80352
Shadow Zlength
3.40079
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCC/C=C/CCCCCC(=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
-1.46201
Admet Solubility
-4.388
Canonical Smiles
CCCCCCCCC=CCCCCCC(=O)O
Herb Alias Names
hypogeic acid(E)-hexadec-7-enoic acid7E-hexadecenoic acidC16:1n-9Hexadec-7-enoic acidDTXSID301009353HypogeateSCHEMBL410915SCHEMBL634682DTXCID501436180
Minimized Energy
-1.69
Molecular Volume
243.18
Molecular Weight
254.408
Num Macro Chains
0
Molecular Formula
C16H30O2
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
-6.433
Admet Ext Hepatotoxic
-15.1835
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
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