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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11786
- Core Entity Id
- 16270
- Source Entity Count
- 1
- Preferred Name
- Atractylentriol
- Name En
- Pubchem Id
- 92033960
- Smiles Canonical
- C(CO)C(C=CC=CC#CC#CC=CCO)O
- Molecular Formula
- C14H16O3
- Molecular Weight
- 232.2790
- Inchikey
- QQSKRWNYOUTNSM-YSGXWUQLSA-N
- Inchi
- InChI=1S/C14H16O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h4,6-10,14-17H,11-13H2/b6-4+,9-7+,10-8+/t14-/m0/s1
- Isomeric Smiles
- C(CO)[C@H](/C=C/C=C/C#CC#C/C=C/CO)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3974
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4750
- Polar Surface Area
- 60.6900
- Molecular Volume
- 207.8500
- Alogp
- 1.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atractylentriol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atractylentriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractylentriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylentriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractylentriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
atractylentriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Atracty Lentrid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atracty lentrid
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
Aliases
Additional names normalized into the restored final schema.
Atracty Lentrid白术BAI ZHULargehead Atractylodes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017289HBIN017288
Tcmid
196830637
Sym Map
SMIT14416SMIT19100
Pub Chem
92033960
Tcmbank
TCMBANKIN047677TCMBANKIN049327
Etcm Ingredient
Atractylentriol
Itcmdb Generated
ITX-INGREDIENT-C62DB0C4C0DB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.33717
Jx
3.8347
Jy
3.92397
Bic
0.73773
Cic
0.75028
Phi
11.0035
Sic
0.81644
Log D
1.238
Sc 0
17
Sc 1
16
Sc 2
16
Type
Other ingredients
Alog P
1.238
Chi 0
12.7697
Chi 1
8.30805
Chi 2
5.8645
In Ch I
InChI=1S/C14H16O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h4,6-10,14-17H,11-13H2/b6-4+,9-7+,10-8+/t14-/m0/s1
Mol Wt
232.279
Pmi X
20.9163
Energy
52.45
Sc 3 C
1
Sc 3 P
15
Smiles
C(CO)C(C=CC=CC#CC#CC=CCO)O
Zagreb
64
Chi 3 C
0.28867
Chi 3 P
3.83195
Chi V 0
9.50441
Chi V 1
5.20116
Chi V 2
2.94726
Kappa 1
17
Kappa 2
14.0625
Kappa 3
13.9378
Mol Log P
0.3973999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.464
Chi 3 Ch
0
Dipole X
0.66918
Dipole Y
-0.10815
Dipole Z
0.38026
Iac Mean
1.34567
In Ch Ikey
QQSKRWNYOUTNSM-YSGXWUQLSA-N
Is Chiral
0
Suppress
0
Tcm Name
白术
Admet Bbb
-0.759
Chi V 3 C
0.1054
Chi V 3 P
1.56222
Es Sum D O
0
Es Sum T N
0
E Adj Equ
139.152
E Adj Mag
160
Hba Count
0
Hbd Count
3
Iac Total
44.4072
Jurs Rasa
0.7239
Jurs Rncg
0.25285
Jurs Rncs
13.9797
Jurs Rpcg
0.40841
Jurs Rpcs
4.93216
Jurs Rpsa
0.27609
Jurs Sasa
551.846
Jurs Tasa
399.484
Jurs Tpsa
152.362
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
80.7345
Shadow Xz
69.7809
Shadow Yz
16.6723
Shadow Nu
5.9494
Tcm Name2
BAI ZHU
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/01968.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.77724
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
26.136
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.477
Kappa 1 Am
15.22
Kappa 2 Am
12.2903
Kappa 3 Am
12.1501
Num Hdonors
3
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
0
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
9.572
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-381.812
Jurs Dpsa 3
75.4106
Jurs Fnsa 1
0.84594
Jurs Fnsa 2
-1.32551
Jurs Fnsa 3
-0.12779
Jurs Fpsa 1
0.15405
Jurs Fpsa 2
0.02813
Jurs Fpsa 3
0.00886
Jurs Pnsa 1
466.829
Jurs Pnsa 2
-731.476
Jurs Pnsa 3
-70.5183
Jurs Ppsa 1
85.0172
Jurs Ppsa 3
4.89225
Jurs Wnsa 1
257.618
Jurs Wnsa 2
-403.662
Jurs Wnsa 3
-38.9153
Jurs Wpsa 1
46.9164
Jurs Wpsa 3
2.69977
Num Pi Bonds
0
Tcm Name En
Largehead Atractylodes
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
0.271
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.625
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
1.238
Admet Ext Ppb
-1.86282
Drug Likeness
0.475
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
0
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
5.96832
Shadow Xyfrac
0.59281
Shadow Xzfrac
0.77241
Shadow Yzfrac
0.72833
Strain Energy
3.97
Es Count Ss Ch2
3
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
232.11
Molecular Sasa
480.303
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.1836
Shadow Ylength
5.87434
Shadow Zlength
3.89678
Admet Bbb Level
3
Isomeric Smiles
C(CO)[C@H](/C=C/C=C/C#CC#C/C=C/CO)O
Molecular Savol
421.916
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.9535
Admet Solubility
0.101
Canonical Smiles
C(CO)C(C=CC=CC#CC#CC=CCO)O
Minimized Energy
48.48
Molecular Weight
232.110
Molecular Volume
207.85
Molecular Weight
232.275
Molecule Formula
C14H16O3
Num Macro Chains
0
Molecular Formula
C14H16O3
Molecular Formula
C14H16O3
Molecular Formula
C14H16O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.285
Admet Ext Hepatotoxic
-4.11451
Admet Unknown Alog P98
0
Molecular Surface Area
271.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
11.6947
Fda Maximum Daily Dose (Fdamdd)
0.588
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9167
Admet Ext Ppb Applicability#Mdpvalue
0.17669
Molecular Fractional Polar Surface Area
0.223
Admet Ext Hepatotoxic Applicability#Md
11.8025
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003525
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000357
Quantitative Estimate Of Drug Likeness（Qed）
0.475