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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19752
- Core Entity Id
- 25136
- Source Entity Count
- 1
- Preferred Name
- Ganna-hydroxypalmitic acid lactone
- Name En
- Pubchem Id
- 72947560
- Smiles Canonical
- CCCCCCCCCCCC[C@H]1CCC(=O)O1
- Molecular Formula
- C16H30O2
- Molecular Weight
- 254.4140
- Inchikey
- SRIFJCOBFTWCTM-OAHLLOKOSA-N
- Inchi
- InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3/t15-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCC[C@@H]1CCC(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 5.0030
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3830
- Polar Surface Area
- 26.3000
- Molecular Volume
- 244.9000
- Alogp
- 5.7390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ganna-hydroxypalmitic acid lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ganna-hydroxypalmitic acid lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ganna-Hydroxypalmitic acid lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ganna-Hydroxypalmitic acid lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红母鸡草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG MU JI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hookedhairypod TickcIover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红母鸡草HONG MU JI CAOHookedhairypod TickcIover
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027200
Tcmid
31249
Pub Chem
72947560
Tcmbank
TCMBANKIN048080
Etcm Ingredient
ganna-Hydroxypalmitic acid lactone
Itcmdb Generated
ITX-INGREDIENT-D58EF2F47E1C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.47385
Jx
1.71395
Jy
1.75693
Bic
0.58236
Cic
1.69607
Phi
9.18817
Sic
0.59326
Log D
5.739
Sc 0
18
Sc 1
18
Sc 2
20
Alog P
5.739
Chi 0
13.0542
Chi 1
8.82569
Chi 2
6.7549
In Ch I
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3/t15-/m1/s1
Mol Wt
254.4139999999999
Pmi X
27.1469
Energy
15.21
Sc 3 C
2
Sc 3 P
21
Smiles
C1([H])([H])C([H])([H])C(=O)O[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([H])([H])C([H])([H])[H]
Zagreb
76
Chi 3 C
0.49279
Chi 3 P
4.76934
Chi V 0
12.0862
Chi V 1
8.0211
Chi V 2
5.62119
Kappa 1
16.0556
Kappa 2
10.88
Kappa 3
8.70748
Mol Log P
5.003000000000005
Sc 3 Ch
0
Alog P Mr
75.26
Chi 3 Ch
0
Dipole X
1.8069
Dipole Y
14.1334
Dipole Z
0.17453
Iac Mean
1.14315
In Ch Ikey
SRIFJCOBFTWCTM-OAHLLOKOSA-N
Is Chiral
0
Tcm Name
红母鸡草
Admet Bbb
1.205
Chi V 3 C
0.17677
Chi V 3 P
3.8482
Es Sum D O
10.913
Es Sum T N
0
E Adj Equ
174.706
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
54.8715
Jurs Rasa
0.85372
Jurs Rncg
0.25605
Jurs Rncs
4.0055
Jurs Rpcg
0.71532
Jurs Rpcs
6.21969
Jurs Rpsa
0.14627
Jurs Sasa
526.776
Jurs Tasa
449.722
Jurs Tpsa
77.0542
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
80.9382
Shadow Xz
66.2753
Shadow Yz
18.6092
Shadow Nu
5.24897
Tcm Name2
HONG MU JI CAO
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4141.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
14.2495
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
0
Es Sum Ss O
5.204
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6867
Kappa 2 Am
10.5431
Kappa 3 Am
8.39776
Num Hdonors
0
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
0
Es Sum Dss C
0.006
Es Sum S Ch3
2.265
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-407.945
Jurs Dpsa 3
43.5616
Jurs Fnsa 1
0.8872
Jurs Fnsa 2
-1.08326
Jurs Fnsa 3
-0.07427
Jurs Fpsa 1
0.11279
Jurs Fpsa 2
0.04117
Jurs Fpsa 3
0.00843
Jurs Pnsa 1
467.361
Jurs Pnsa 2
-570.631
Jurs Pnsa 3
-39.1196
Jurs Ppsa 1
59.4154
Jurs Ppsa 3
4.44198
Jurs Wnsa 1
246.194
Jurs Wnsa 2
-300.595
Jurs Wnsa 3
-20.6073
Jurs Wpsa 1
31.2986
Jurs Wpsa 3
2.33993
Num Pi Bonds
0
Tcm Name En
Hookedhairypod TickcIover
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
16.367
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.242
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
5.739
Admet Ext Ppb
2.76571
Drug Likeness
0.383
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
0
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
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
5
Organic Count
18
Rad Of Gyration
4.67404
Shadow Xyfrac
0.59509
Shadow Xzfrac
0.8019
Shadow Yzfrac
0.71818
Strain Energy
5.38
Es Count Ss Ch2
13
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
254.225
Molecular Sasa
528.427
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.8282
Shadow Ylength
6.53005
Shadow Zlength
3.96805
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC[C@@H]1CCC(=O)O1
Molecular Savol
448.386
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.80607
Admet Solubility
-5.143
Canonical Smiles
CCCCCCCCCCCCC1CCC(=O)O1
Minimized Energy
9.83
Molecular Weight
254.220
Molecular Volume
244.9
Molecular Weight
254.408
Num Macro Chains
0
Molecular Formula
C16H30O2
Molecular Formula
C16H30O2
Molecular Formula
C16H30O2
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
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.017
Admet Ext Hepatotoxic
-18.4146
Admet Unknown Alog P98
0
Molecular Surface Area
300.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
11.2526
Fda Maximum Daily Dose (Fdamdd)
0.869
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.62
Admet Ext Ppb Applicability#Mdpvalue
0.358702
Molecular Fractional Polar Surface Area
0.087
Admet Ext Hepatotoxic Applicability#Md
7.98397
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006566
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.890363
Quantitative Estimate Of Drug Likeness（Qed）
0.383