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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38491
- Core Entity Id
- 65219
- Source Entity Count
- 1
- Preferred Name
- 14(alpha-methyl butyryl)-2 e,8 e,10 e-atractylentriol
- Name En
- Pubchem Id
- 162947746
- Smiles Canonical
- CC[C@H](C)C(=O)OCC[C@@H](O)/C=C/C=C/C#CC#C/C=C/CO
- Molecular Formula
- C19H24O4
- Molecular Weight
- 316.3910
- Inchikey
- FPLZCZIWZSNUDH-BUGXHPSOSA-N
- Inchi
- InChI=1S/C19H24O4/c1-3-17(2)19(22)23-16-14-18(21)13-11-9-7-5-4-6-8-10-12-15-20/h7,9-13,17-18,20-21H,3,14-16H2,1-2H3/b9-7+,12-10+,13-11+/t17-,18-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.2030
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 66.7500
- Molecular Volume
- 292.5700
- Alogp
- 3.2030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14(Alpha-Methyl Butyryl)-2E,8E,10E-Atractylentriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14(alpha-Methyl butyryl)-2E,8E,10E-atractylentriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14(alpha-Methyl butyryl)-2E,8E,10E-atractylentriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14(alpha-methyl butyryl)-2 e,8 e,10 e-atractylentriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14(alpha-methyl butyryl)-2 e,8 e,10 e-atractylentriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largehead Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14(alpha-methyl butyryl)-2e,8e,10e-atractylentriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14(alpha-methyl butyryl)-2e,8e,10e-atractylentriol
Role
alias
Source
HERB_v2
Preferred
No
Name
14(α-methyl butyryl)-2e,8 e,10 e-atractylentriol
Role
alias
Source
HERB_v2
Preferred
No
Name
14(α-methyl butyryl)-2e,8 e,10 e-atractylentriol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14(Alpha-Methyl Butyryl)-2E,8E,10E-Atractylentriol白术BAI ZHULargehead Atractylodes14(α-methyl butyryl)-2e,8 e,10 e-atractylentriol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001365
Tcmid
1418425522
Sym Map
SMIT16546SMIT18891
Tcmbank
TCMBANKIN026365
Etcm Ingredient
14(alpha-Methyl butyryl)-2E,8E,10E-atractylentriol
Itcmdb Generated
ITX-INGREDIENT-82F3AEAA8008ITX-INGREDIENT-F817EC0AB5C6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79508
Jx
3.85178
Jy
3.99054
Bic
0.77342
Cic
0.72847
Phi
13.453
Sic
0.83896
Log D
3.203
Sc 0
23
Sc 1
22
Sc 2
24
Type
Other ingredients
Alog P
3.203
Chi 0
17.3387
Chi 1
11.1126
Chi 2
8.36954
Pmi X
70.5024
Energy
63.36
Sc 3 C
3
Sc 3 P
24
Smiles
O([H])C([H])([H])\C([H])=C([H])\C#CC#C\C([H])=C([H])\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])C([H])([H])OC([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])=O
Zagreb
92
Chi 3 C
0.76007
Chi 3 P
6.02222
Chi V 0
13.6581
Chi V 1
7.56324
Chi V 2
4.70045
Kappa 1
23
Kappa 2
16.8438
Kappa 3
15.2778
Sc 3 Ch
0
Version
v1
Alog P Mr
96.417
Chi 3 Ch
0
Dipole X
14.5167
Dipole Y
9.56596
Dipole Z
0.59268
Iac Mean
1.32587
Is Chiral
0
Suppress
0
Tcm Name
白术
Admet Bbb
-0.238
Chi V 3 C
0.35764
Chi V 3 P
2.81004
Es Sum D O
11.423
Es Sum T N
0
E Adj Equ
225.723
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
62.316
Jurs Rasa
0.77399
Jurs Rncg
0.20486
Jurs Rncs
11.5019
Jurs Rpcg
0.52473
Jurs Rpcs
4.56252
Jurs Rpsa
0.226
Jurs Sasa
697.439
Jurs Tasa
539.811
Jurs Tpsa
157.628
Num Atoms
23
Num Bonds
22
Num Rings
0
Shadow Xy
109.113
Shadow Xz
86.9759
Shadow Yz
26.7671
Shadow Nu
6.01888
Tcm Name2
BAI ZHU
V Adj Equ
218.621
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5521.mol2
Reference
1386
Chi V 3 Ch
0
Dipole Mag
17.3952
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
18.155
Es Sum Ss O
5.055
Es Sum T Ch
0
Es Sum Ts C
10.552
Kappa 1 Am
20.89
Kappa 2 Am
14.8118
Kappa 3 Am
13.2851
Num Chains
4
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
9.625
Es Sum Dss C
-0.228
Es Sum S Ch3
3.744
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-445.286
Jurs Dpsa 3
78.5025
Jurs Fnsa 1
0.81922
Jurs Fnsa 2
-1.56859
Jurs Fnsa 3
-0.10181
Jurs Fpsa 1
0.18077
Jurs Fpsa 2
0.09082
Jurs Fpsa 3
0.01075
Jurs Pnsa 1
571.362
Jurs Pnsa 2
-1093.99
Jurs Pnsa 3
-71.0025
Jurs Ppsa 1
126.077
Jurs Ppsa 3
7.49997
Jurs Wnsa 1
398.491
Jurs Wnsa 2
-762.995
Jurs Wnsa 3
-49.5199
Jurs Wpsa 1
87.9308
Jurs Wpsa 3
5.23077
Num Pi Bonds
0
Tcm Name En
Largehead Atractylodes
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
1.275
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.772
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.203
Admet Ext Ppb
0.167247
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
6
Es Count Dss C
1
Es Count S Ch3
2
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
24
Num Ring Bonds
0
Organic Count
23
Rad Of Gyration
7.70035
Shadow Xyfrac
0.46292
Shadow Xzfrac
0.68746
Shadow Yzfrac
0.68351
Strain Energy
25.34
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.167
Molecular Sasa
596.875
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
27.5952
Shadow Ylength
8.54148
Shadow Zlength
4.58477
Admet Bbb Level
2
Molecular Savol
520.674
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.09612
Admet Solubility
-1.954
Herb Alias Names
14(α-methyl butyryl)-2e,8 e,10 e-atractylentriol14(alpha-methyl butyryl)-2e,8e,10e-atractylentriol
Minimized Energy
38.02
Molecular Weight
316.170
Molecular Volume
292.57
Molecular Weight
316.391
Num Macro Chains
0
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.079
Admet Ext Hepatotoxic
-5.64287
Admet Unknown Alog P98
0
Molecular Surface Area
371.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
12.2196
Fda Maximum Daily Dose (Fdamdd)
0.424
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0848
Admet Ext Ppb Applicability#Mdpvalue
0.05641
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
10.9106
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008203
Quantitative Estimate Of Drug Likeness（Qed）
0.408