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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10266
- Core Entity Id
- 14570
- Source Entity Count
- 1
- Preferred Name
- Alpha-betulol
- Name En
- Pubchem Id
- 124350803
- Smiles Canonical
- C=C1CC/C=C(\CO)CC[C@H]2[C@H]1CC2(C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- MGIQTXDHQJGPEZ-BDPFXEMMSA-N
- Inchi
- InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+/t13-,14+/m1/s1
- Isomeric Smiles
- CC1(C[C@H]2[C@@H]1CC/C(=C\CCC2=C)/CO)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6976
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6680
- Polar Surface Area
- 20.2300
- Molecular Volume
- 215.0600
- Alogp
- 3.6620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-betulol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-betulol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Betulol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
亮叶桦皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIANG YE HUA PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shiningleaf Birch Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
亮叶桦皮LIANG YE HUA PIShiningleaf Birch Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015405
Tcmid
233630655
Pub Chem
124350803
Tcmbank
TCMBANKIN051186
Itcmdb Generated
ITX-INGREDIENT-528C2E67FBB8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.09414
Jy
2.10879
Bic
0.82393
Cic
0.5
Phi
3.25103
Sic
0.875
Log D
3.662
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
3.662
Chi 0
11.7591
Chi 1
7.54284
Chi 2
7.22286
In Ch I
InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+/t13-,14+/m1/s1
Mol Wt
220.3559999999999
Pmi X
94.5789
Energy
66.75
Sc 3 C
8
Sc 3 P
32
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])[C@]([H])([C@]([H])(C(=C([H])[H])C2([H])[H])C1([H])[H])C([H])([H])C([H])([H])\C(\C([H])([H])O[H])=C([H])\C2([H])[H]
Zagreb
84
Chi 3 C
1.74423
Chi 3 P
5.7484
Chi V 0
10.629
Chi V 1
6.50809
Chi V 2
6.16177
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.48828
Mol Log P
3.697600000000002
Sc 3 Ch
0
Alog P Mr
69.227
Chi 3 Ch
0
Dipole X
0.04854
Dipole Y
-1.54837
Dipole Z
-0.07026
Iac Mean
1.10586
In Ch Ikey
MGIQTXDHQJGPEZ-BDPFXEMMSA-N
Is Chiral
0
Tcm Name
亮叶桦皮
Admet Bbb
0.649
Chi V 3 C
1.57485
Chi V 3 P
4.63787
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.88431
Jurs Rncg
0.36672
Jurs Rncs
16.9747
Jurs Rpcg
1
Jurs Rpcs
37.9196
Jurs Rpsa
0.11568
Jurs Sasa
400.123
Jurs Tasa
353.836
Jurs Tpsa
46.2871
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
60.9614
Shadow Xz
41.8175
Shadow Yz
35.5387
Shadow Nu
1.73793
Tcm Name2
LIANG YE HUA PI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/888.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.55071
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
9.275
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.3668
Kappa 3 Am
2.27328
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
1
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
4.264
Es Sum Dds N
0
Es Sum Ds Ch
2.225
Es Sum Dss C
2.676
Es Sum S Ch3
4.753
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-324.284
Jurs Dpsa 3
38.3501
Jurs Fnsa 1
0.90523
Jurs Fnsa 2
-0.96753
Jurs Fnsa 3
-0.08977
Jurs Fpsa 1
0.09476
Jurs Fpsa 2
0.00608
Jurs Fpsa 3
0.00608
Jurs Pnsa 1
362.203
Jurs Pnsa 2
-387.13
Jurs Pnsa 3
-35.9164
Jurs Ppsa 1
37.9196
Jurs Ppsa 3
2.43373
Jurs Wnsa 1
144.926
Jurs Wnsa 2
-154.9
Jurs Wnsa 3
-14.371
Jurs Wpsa 1
15.1725
Jurs Wpsa 3
0.97379
Num Pi Bonds
0
Tcm Name En
Shiningleaf Birch Bark
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
6.033
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.536
Es Sum Sss Nh
0
Es Sum Ssss C
0.484
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.662
Admet Ext Ppb
1.23044
Drug Likeness
0.668
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
2.0668
Shadow Xyfrac
0.65993
Shadow Xzfrac
0.63799
Shadow Yzfrac
0.66862
Strain Energy
9.46
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
426.89
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.673
Shadow Ylength
8.655
Shadow Zlength
6.14121
Admet Bbb Level
1
Isomeric Smiles
CC1(C[C@H]2[C@@H]1CC/C(=C\CCC2=C)/CO)C
Molecular Savol
364.436
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.16204
Admet Solubility
-4.039
Canonical Smiles
CC1(CC2C1CCC(=CCCC2=C)CO)C
Minimized Energy
57.29
Molecular Volume
215.06
Molecular Weight
220.35
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.788
Admet Ext Hepatotoxic
-7.48604
Admet Unknown Alog P98
0
Molecular Surface Area
261.02
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
0.122
Admet Ext Ppb Applicability#Md
9.0577
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.36408
Admet Ext Ppb Applicability#Mdpvalue
0.995819
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
9.72324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.267254
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.156958