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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38492
- Core Entity Id
- 65229
- Source Entity Count
- 1
- Preferred Name
- 14(alpha-methyl butyryl)-2 e,8z,10 e-atractylentriol
- Name En
- Pubchem Id
- 5319532
- 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
- 316.3970
- Inchikey
- FPLZCZIWZSNUDH-PAINNBHKSA-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+
- Isomeric Smiles
- CCC(C)C(=O)OCCC(/C=C/C=C\C#CC#C/C=C/CO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9944
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4080
- Polar Surface Area
- 66.7500
- Molecular Volume
- 291.2000
- Alogp
- 3.2030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14(Alpha-Methyl Butyryl)-2E,8Z,10E-Atractylentriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14(alpha-Methyl butyryl)-2E,8Z,10E-atractylentriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14(alpha-Methyl butyryl)-2E,8Z,10E-atractylentriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14(alpha-methyl butyryl)-2 e,8z,10 e-atractylentriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14(alpha-methyl butyryl)-2 e,8z,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
Aliases
Additional names normalized into the restored final schema.
14(Alpha-Methyl Butyryl)-2E,8Z,10E-Atractylentriol白术BAI ZHULargehead Atractylodes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001366
Npass
NPC55987
Tcmid
1418525521
Sym Map
SMIT16547SMIT18890
Pub Chem
5319532
Tcmbank
TCMBANKIN020911
Etcm Ingredient
14(alpha-Methyl butyryl)-2E,8Z,10E-atractylentriol
Itcmdb Generated
ITX-INGREDIENT-74E3A23FB539ITX-INGREDIENT-B8C22C8F33D5
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
In Ch I
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+
Mol Wt
316.397
Pmi X
248.728
Energy
44.69
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(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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
Mol Log P
1.994400000000001
Sc 3 Ch
0
Version
v1
Alog P Mr
96.417
Chi 3 Ch
0
Dipole X
14.5274
Dipole Y
-0.8041
Dipole Z
-0.58754
Iac Mean
1.32587
In Ch Ikey
FPLZCZIWZSNUDH-PAINNBHKSA-N
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
0.77218
Jurs Rncg
0.20486
Jurs Rncs
11.5019
Jurs Rpcg
0.52473
Jurs Rpcs
4.56252
Jurs Rpsa
0.22781
Jurs Sasa
681.556
Jurs Tasa
526.286
Jurs Tpsa
155.271
Num Atoms
23
Num Bonds
22
Num Rings
0
Shadow Xy
108.672
Shadow Xz
77.1974
Shadow Yz
34.6033
Shadow Nu
5.28514
Tcm Name2
BAI ZHU
V Adj Equ
218.621
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5522.mol2
Reference
1386
Chi V 3 Ch
0
Dipole Mag
14.5615
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 Hdonors
2
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
-434.234
Jurs Dpsa 3
76.9083
Jurs Fnsa 1
0.81856
Jurs Fnsa 2
-1.56731
Jurs Fnsa 3
-0.10198
Jurs Fpsa 1
0.18143
Jurs Fpsa 2
0.09115
Jurs Fpsa 3
0.01086
Jurs Pnsa 1
557.895
Jurs Pnsa 2
-1068.21
Jurs Pnsa 3
-69.5016
Jurs Ppsa 1
123.661
Jurs Ppsa 3
7.40672
Jurs Wnsa 1
380.237
Jurs Wnsa 2
-728.044
Jurs Wnsa 3
-47.3693
Jurs Wpsa 1
84.2822
Jurs Wpsa 3
5.04809
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
Drug Likeness
0.408
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
23
Rad Of Gyration
6.35896
Shadow Xyfrac
0.41448
Shadow Xzfrac
0.67784
Shadow Yzfrac
0.69753
Strain Energy
13.27
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
24.5338
Shadow Ylength
10.6868
Shadow Zlength
4.64202
Admet Bbb Level
2
Isomeric Smiles
CCC(C)C(=O)OCCC(/C=C/C=C\C#CC#C/C=C/CO)O
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
Canonical Smiles
CCC(C)C(=O)OCCC(C=CC=CC#CC#CC=CCO)O
Minimized Energy
31.42
Molecular Weight
316.170
Molecular Volume
291.2
Molecular Weight
316.391
Num Macro Chains
0
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Molecular Formula
C19H24O4
Num Rotatable Bonds
8
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)
0.957
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