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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12399
- Core Entity Id
- 16952
- Source Entity Count
- 1
- Preferred Name
- Beta-elemol
- Name En
- Pubchem Id
- 20057139
- Smiles Canonical
- CC[C@@]1(C)CC[C@H](C(C)(C)O)C[C@H]1C(C)C
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.3720
- Inchikey
- GFJIQNADMLPFOW-ILWWEHDPSA-N
- Inchi
- InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13?,15-/m1/s1
- Isomeric Smiles
- CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
- Cas Id
- 32142-08-8
- Ob Score
- 16.5410
- Mol Logp
- 3.9420
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7170
- Polar Surface Area
- 20.2300
- Molecular Volume
- 230.1500
- Alogp
- 4.2870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Elemol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Elemol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-elemol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-elemol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-elemol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-elemol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白鲜皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dictamnus dasycarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Elemol
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Elemol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12978363
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12978363
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-elemol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白鲜皮Dictamnus dasycarpus.beta.-ElemolSCHEMBL12978363β-elemol2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
32142-08-8
Herb
HBIN018095
Npass
NPC141513
Tcmid
39410
Tcmsp
MOL006242
Sym Map
SMIT07891
Tcm Id
6296
Pub Chem
200571396429032
Tcmbank
TCMBANKIN042848
Etcm Ingredient
beta-elemol
Itcmdb Generated
ITX-INGREDIENT-996F475FDA2B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.375
Jx
2.79414
Jy
2.81787
Bic
0.84375
Cic
0.625
Phi
4.10131
Sic
0.84375
Log D
4.287
Sc 0
16
Sc 1
16
Sc 2
25
Type
Other ingredients
Alog P
4.287
Chi 0
12.5605
Chi 1
7.20434
Chi 2
7.69541
In Ch I
InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13?,15-/m1/s1
Mol Wt
222.372
Pmi X
99.9953
Cas Id
32142-08-8
Energy
5.31
Sc 3 C
11
Sc 3 P
29
Smiles
[C@@]1(C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
82
37 Flag
37
Chi 3 C
2.76413
Chi 3 P
5.33469
Chi V 0
12.0077
Chi V 1
6.92794
Chi V 2
6.98305
C Count
15
Kappa 1
14.0625
Kappa 2
4.70399
Kappa 3
3.02972
Mol Log P
3.942000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.384
Chi 3 Ch
0
Dipole X
-1.2428
Dipole Y
-0.1937
Dipole Z
0.14914
Iac Mean
1.04942
In Ch Ikey
GFJIQNADMLPFOW-ILWWEHDPSA-N
Is Chiral
0
Ob Score
16.54116.5413137816.541314
Suppress
0
Tcm Name
白鲜皮
Admet Bbb
0.842
Chi V 3 C
2.16858
Chi V 3 P
5.10901
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
48.2738
Jurs Rasa
0.93718
Jurs Rncg
0.38254
Jurs Rncs
9.67317
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.06281
Jurs Sasa
402.55
Jurs Tasa
377.264
Jurs Tpsa
25.2865
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
59.3125
Shadow Xz
42.9212
Shadow Yz
38.9103
Shadow Nu
1.58526
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/beta-elemol.mol2
Chi V 3 Ch
0
Dipole Mag
1.26661
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
10.184
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.0227
Kappa 2 Am
4.67964
Kappa 3 Am
3.01147
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Dss C
0
Es Sum S Ch3
13.39
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-402.55
Jurs Dpsa 3
29.166
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.01959
Jurs Fnsa 3
-0.07246
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
402.55
Jurs Pnsa 2
-410.434
Jurs Pnsa 3
-29.166
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
162.047
Jurs Wnsa 2
-165.22
Jurs Wnsa 3
-11.7408
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Dictamnus dasycarpus
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
4.942
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.983
Es Sum Sss Nh
0
Es Sum Ssss C
-0.002
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.287
Admet Ext Ppb
0.906688
Drug Likeness
0.717
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
0
Es Count Dss C
0
Es Count S Ch3
6
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
30
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
1.59709
Shadow Xyfrac
0.65276
Shadow Xzfrac
0.70062
Shadow Yzfrac
0.67885
Strain Energy
1.61
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
226.23
Molecular Sasa
438.635
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.85472
Shadow Ylength
9.22028
Shadow Zlength
6.21644
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
Molecular Savol
368.244
Molecule Weight
226.45
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.01933
Admet Solubility
-4.309
Canonical Smiles
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
Herb Alias Names
.beta.-ElemolSCHEMBL12978363
Minimized Energy
3.7
Molecular Weight
226.230
Molecular Volume
230.15
Molecular Weight
226.398
Num Macro Chains
0
Molecular Formula
C15H30O
Molecular Formula
C15H30O
Molecular Formula
C15H26O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.698
Admet Ext Hepatotoxic
-3.07524
Admet Unknown Alog P98
0
Molecular Surface Area
301.14
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
0.118
Admet Ext Ppb Applicability#Md
6.78868
Fda Maximum Daily Dose (Fdamdd)
0.081
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.86527
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
7.3976
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.141616
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9795
Quantitative Estimate Of Drug Likeness（Qed）
0.763