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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6851
- Core Entity Id
- 10795
- Source Entity Count
- 1
- Preferred Name
- 5beta-hydro-8,-11,13-abietatrien-6alpha-ol
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C20H30O
- Molecular Weight
- 286.4520
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0760
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 272.6800
- Alogp
- 5.0760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5Beta-Hydro-8,-11,13-Abietatrien-6Alpha-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5beta-Hydro-8,-11,13-abietatrien-6alpha-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5beta-hydro-8,-11,13-abietatrien-6alpha-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5beta-hydro-8,-11,13-abietatrien-6alpha-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5beta-hydro-8,-11,13-abietatrien-6alpha-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5β-hydro-8,11,13-abietatrien-6α-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5β-hydro-8,11,13-abietatrien-6α-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5β-hydro-8,11,13-abietatrien-6α-ol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5β-hydro-8,11,13-abietatrien-6α-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011470
Tcmid
311309704
Sym Map
SMIT15792SMIT21772
Tcmbank
TCMBANKIN038144
Etcm Ingredient
5beta-Hydro-8,-11,13-abietatrien-6alpha-ol
Itcmdb Generated
ITX-INGREDIENT-7961B8570F08ITX-INGREDIENT-A1D3D8773D34
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
2.10671
Jy
2.12043
Bic
0.79758
Cic
0.64332
Phi
3.47996
Sic
0.85353
Log D
5.076
Sc 0
21
Sc 1
23
Sc 2
37
Type
Other ingredients
Alog P
5.076
Chi 0
15.4138
Chi 1
9.75467
Chi 2
10.2223
Pmi X
123.783
Energy
43.76
Sc 3 C
14
Sc 3 P
51
Zagreb
120
Chi 3 C
2.84679
Chi 3 P
8.14539
Chi V 0
14.2397
Chi V 1
8.5692
Chi V 2
8.58002
Kappa 1
15.879
Kappa 2
5.27392
Kappa 3
2.49134
Sc 3 Ch
0
Version
v2
Alog P Mr
89.318
Chi 3 Ch
0
Dipole X
-0.76282
Dipole Y
0.06351
Dipole Z
0.51546
Iac Mean
1.09114
Is Chiral
0
Suppress
0
Admet Bbb
1.086
Chi V 3 C
2.42565
Chi V 3 P
6.27065
Es Sum D O
0
Es Sum T N
0
E Adj Equ
308.905
E Adj Mag
459.5
Hba Count
0
Hbd Count
1
Iac Total
55.6484
Jurs Rasa
0.91753
Jurs Rncg
0.33337
Jurs Rncs
12.7879
Jurs Rpcg
1
Jurs Rpcs
9.41952
Jurs Rpsa
0.08246
Jurs Sasa
465.135
Jurs Tasa
426.777
Jurs Tpsa
38.3583
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
73.2654
Shadow Xz
52.8263
Shadow Yz
39.7306
Shadow Nu
1.608
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3943.mol2
Reference
1039
Chi V 3 Ch
0
Dipole Mag
0.92283
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
10.881
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0902
Kappa 2 Am
4.84283
Kappa 3 Am
2.24819
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.03
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.304
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
Es Sum S Ch3
11.594
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-446.296
Jurs Dpsa 3
37.2254
Jurs Fnsa 1
0.97974
Jurs Fnsa 2
-1.1529
Jurs Fnsa 3
-0.07877
Jurs Fpsa 1
0.02025
Jurs Fpsa 2
0.00126
Jurs Fpsa 3
0.00126
Jurs Pnsa 1
455.716
Jurs Pnsa 2
-536.254
Jurs Pnsa 3
-36.6386
Jurs Ppsa 1
9.41952
Jurs Ppsa 3
0.5869
Jurs Wnsa 1
211.969
Jurs Wnsa 2
-249.431
Jurs Wnsa 3
-17.0419
Jurs Wpsa 1
4.38135
Jurs Wpsa 3
0.27298
Num Pi Bonds
0
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.563
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.747
Es Sum Sss Nh
0
Es Sum Ssss C
0.38
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.076
Admet Ext Ppb
-0.016068
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
5
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
30
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.47307
Shadow Xyfrac
0.70445
Shadow Xzfrac
0.53809
Shadow Yzfrac
0.61428
Strain Energy
20.94
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
286.23
Molecular Sasa
493.082
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5643
Shadow Ylength
8.27757
Shadow Zlength
7.8136
Admet Bbb Level
0
Molecular Savol
420.544
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.410494
Admet Solubility
-5.811
Herb Alias Names
5β-hydro-8,11,13-abietatrien-6α-ol
Minimized Energy
22.82
Molecular Weight
286.230
Molecular Volume
272.68
Molecular Weight
286.452
Num Macro Chains
0
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.513
Admet Ext Hepatotoxic
-5.68151
Admet Unknown Alog P98
0
Molecular Surface Area
335.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.105
Admet Ext Ppb Applicability#Md
8.85127
Fda Maximum Daily Dose (Fdamdd)
0.560
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5541
Admet Ext Ppb Applicability#Mdpvalue
0.998345
Molecular Fractional Polar Surface Area
0.06
Admet Ext Hepatotoxic Applicability#Md
7.38487
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.980378
Quantitative Estimate Of Drug Likeness（Qed）
0.785