ITCMDBv1
IngredientID 37954

12-(alpha-methyl butyryl)-14-acetyl-2 e,8 e,10 e-atractylentriol

C21H26O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37954
Core Entity Id
60604
Source Entity Count
1
Preferred Name
12-(alpha-methyl butyryl)-14-acetyl-2 e,8 e,10 e-atractylentriol
Name En
Pubchem Id
162973249
Smiles Canonical
CC[C@@H](C)C(=O)O[C@H](/C=C/C=C/C#CC#C/C=C/CO)CCOC(C)=O
Molecular Formula
C21H26O5
Molecular Weight
358.4280
Inchikey
WJQQGLCBGRPHBP-CJQMHHEBSA-N
Inchi
InChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8+,13-11+,14-12+/t18-,20-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.5820
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
14
Drug Likeness
Polar Surface Area
72.8300
Molecular Volume
331.3300
Alogp
3.5820

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
12(alpha-Methyl butyryl)-14-acetyl-2E,8E,10E-atractylentriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12(alpha-Methyl butyryl)-14-acetyl-2E,8E,10E-atractylentriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-(alpha-methyl butyryl)-14-acetyl-2 e,8 e,10 e-atractylentriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-(alpha-methyl butyryl)-14-acetyl-2 e,8 e,10 e-atractylentriol
Role
preferred
Source
HERB_v2
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
12(alpha-methyl butyryl)-14-acetyl-2e,8e,10e-atractylentriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
12(alpha-methyl butyryl)-14-acetyl-2e,8e,10e-atractylentriol
Role
alias
Source
HERB_v2
Preferred
No
Name
12-(α-methyl butyryl)-14-acetyl-2e,8 e,10 e-atractylentriol
Role
alias
Source
HERB_v2
Preferred
No
Name
12-(α-methyl butyryl)-14-acetyl-2e,8 e,10 e-atractylentriol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

12(alpha-Methyl butyryl)-14-acetyl-2E,8E,10E-atractylentriol白术BAI ZHULargehead Atractylodes12-(α-methyl butyryl)-14-acetyl-2e,8 e,10 e-atractylentriol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000715
Tcmid
1418230089
Sym Map
SMIT16544
Tcmbank
TCMBANKIN016258
Etcm Ingredient
12(alpha-Methyl butyryl)-14-acetyl-2E,8E,10E-atractylentriol
Itcmdb Generated
ITX-INGREDIENT-66900EDC9103ITX-INGREDIENT-8A4260793623

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.05602
Jx
4.48773
Jy
4.68894
Bic
0.79725
Cic
0.64441
Phi
14.5451
Sic
0.8629
Log D
3.582
Sc 0
26
Sc 1
25
Sc 2
28
Alog P
3.582
Chi 0
19.6231
Chi 1
12.5064
Chi 2
9.75995
Pmi X
198.94
Energy
93.36
Sc 3 C
4
Sc 3 P
28
Smiles
C([H])(/C([H])([H])O[H])=C([H])\C#CC#C\C([H])=C([H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
Zagreb
106
Chi 3 C
1.08377
Chi 3 P
6.68024
Chi V 0
15.5274
Chi V 1
8.44899
Chi V 2
5.28098
Kappa 1
26
Kappa 2
18.3673
Kappa 3
16.898
Sc 3 Ch
0
Alog P Mr
105.569
Chi 3 Ch
0
Dipole X
17.8851
Dipole Y
14.4474
Dipole Z
-0.34882
Iac Mean
1.35313
Is Chiral
0
Tcm Name
白术
Admet Bbb
-0.206
Chi V 3 C
0.43179
Chi V 3 P
3.11982
Es Sum D O
22.766
Es Sum T N
0
E Adj Equ
271.958
E Adj Mag
325.212
Hba Count
4
Hbd Count
1
Iac Total
70.3631
Jurs Rasa
0.81159
Jurs Rncg
0.18676
Jurs Rncs
10.5256
Jurs Rpcg
0.33154
Jurs Rpcs
2.08196
Jurs Rpsa
0.1884
Jurs Sasa
735.354
Jurs Tasa
596.811
Jurs Tpsa
138.543
Num Atoms
26
Num Bonds
25
Num Rings
0
Shadow Xy
121.401
Shadow Xz
81.1593
Shadow Yz
37.4906
Shadow Nu
5.99879
Tcm Name2
BAI ZHU
V Adj Equ
257.25
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5519.mol2
Reference
1386
Chi V 3 Ch
0
Dipole Mag
22.994
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
8.525
Es Sum Ss O
10.329
Es Sum T Ch
0
Es Sum Ts C
10.611
Kappa 1 Am
23.56
Kappa 2 Am
16.0515
Kappa 3 Am
14.6285
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
9.795
Es Sum Dss C
-0.648
Es Sum S Ch3
5.056
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.158
Jurs Dpsa 3
70.0069
Jurs Fnsa 1
0.74216
Jurs Fnsa 2
-1.55877
Jurs Fnsa 3
-0.08104
Jurs Fpsa 1
0.25783
Jurs Fpsa 2
0.20547
Jurs Fpsa 3
0.01416
Jurs Pnsa 1
545.756
Jurs Pnsa 2
-1146.25
Jurs Pnsa 3
-59.5899
Jurs Ppsa 1
189.598
Jurs Ppsa 3
10.417
Jurs Wnsa 1
401.324
Jurs Wnsa 2
-842.898
Jurs Wnsa 3
-43.8197
Jurs Wpsa 1
139.422
Jurs Wpsa 3
7.66021
Num Pi Bonds
0
Tcm Name En
Largehead Atractylodes
Admet Psa 2 D
73.277
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
2
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
1.217
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.657
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.582
Admet Ext Ppb
-0.686231
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
2
Es Count S Ch3
3
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
26
Num Ring Bonds
0
Organic Count
26
Rad Of Gyration
7.39284
Shadow Xyfrac
0.39503
Shadow Xzfrac
0.71963
Shadow Yzfrac
0.73181
Strain Energy
11.11
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
358.178
Molecular Sasa
648.799
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.0102
Shadow Ylength
11.8152
Shadow Zlength
4.3359
Admet Bbb Level
2
Molecular Savol
566.359
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.69099
Admet Solubility
-2.684
Herb Alias Names
12-(α-methyl butyryl)-14-acetyl-2e,8 e,10 e-atractylentriol12(alpha-methyl butyryl)-14-acetyl-2e,8e,10e-atractylentriol
Minimized Energy
82.25
Molecular Weight
358.180
Molecular Volume
331.33
Molecular Weight
358.428
Num Macro Chains
0
Molecular Formula
C21H26O5
Molecular Formula
C21H26O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.838
Admet Ext Hepatotoxic
-6.80846
Admet Unknown Alog P98
0
Molecular Surface Area
417.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
13.3525
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7835
Admet Ext Ppb Applicability#Mdpvalue
0.001565
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
11.5995
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000776
Quantitative Estimate Of Drug Likeness（Qed）
0.390