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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10352
- Core Entity Id
- 14668
- Source Entity Count
- 1
- Preferred Name
- Alpha-guriunene
- Name En
- Pubchem Id
- 5317859
- Smiles Canonical
- CC1=C2[C@H](CC1)[C@H](C)CC[C@@H]1[C@H]2C1(C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- SPCXZDDGSGTVAW-KQSVBRPFSA-N
- Inchi
- InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9?,11-,12?,14?/m1/s1
- Isomeric Smiles
- CC1CCC2C(C2(C)C)C3=C(CC[C@H]13)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4150
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5130
- Polar Surface Area
- 0.0000
- Molecular Volume
- 206.1400
- Alogp
- 4.3630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Guriunene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-guriunene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-guriunene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Guriunene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷;广藿香;睡菜;三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI;NAN HE SHI ;REN SHEN ;GUANG HUO XIANG;SHUI CAI;SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian AngeIica;Wild Carrot Fruit ;Ginseng ;CabIin PatchouIi;Bogbean;Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白芷;广藿香;睡菜;三七BAI ZHI;NAN HE SHI ;REN SHEN ;GUANG HUO XIANG;SHUI CAI;SAN QIDahurian AngeIica;Wild Carrot Fruit ;Ginseng ;CabIin PatchouIi;Bogbean;Sanchi
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015534HBIN015748
Npass
NPC17216
Tcmid
25614360309087
Sym Map
SMIT15696SMIT18912
Tcm Id
21507
Pub Chem
5317859
Tcmbank
TCMBANKIN056019
Itcmdb Generated
ITX-INGREDIENT-79C1686285F0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13957
Jx
1.9961
Jy
1.9961
Bic
0.7529
Cic
0.76731
Phi
1.91858
Sic
0.80359
Log D
4.363
Sc 0
15
Sc 1
17
Sc 2
28
Type
Other ingredients
Alog P
4.363
Chi 0
10.7925
Chi 1
7.03171
Chi 2
7.30411
In Ch I
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9?,11-,12?,14?/m1/s1
Mol Wt
204.3569999999999
Pmi X
89.6369
Energy
92.19
Sc 3 C
10
Sc 3 P
39
Smiles
[C@@]12([H])C(=C(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]3([H])[C@@](C3(C([H])([H])[H])C([H])([H])[H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H]
Zagreb
90
Chi 3 C
1.84335
Chi 3 P
6.15786
Chi V 0
10.6378
Chi V 1
6.72701
Chi V 2
6.841
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.32544
Mol Log P
4.415000000000004
Sc 3 Ch
1
Version
v1
Alog P Mr
65.501
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
SPCXZDDGSGTVAW-KQSVBRPFSA-N
Is Chiral
0
Suppress
0
Tcm Name
白芷;广藿香;睡菜;三七
Admet Bbb
1.195
Chi V 3 C
1.72553
Chi V 3 P
5.56138
Es Sum D O
0
Es Sum T N
0
E Adj Equ
204.986
E Adj Mag
325.212
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.11245
Jurs Rncs
0.29876
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
371.226
Jurs Tasa
371.226
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
53.1004
Shadow Xz
38.7818
Shadow Yz
36.6312
Shadow Nu
1.50559
Tcm Name2
BAI ZHI;NAN HE SHI ;REN SHEN ;GUANG HUO XIANG;SHUI CAI;SAN QI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3600.mol2
Reference
2
Chi V 3 Ch
0.16666
Dipole Mag
0
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.93024
Kappa 2 Am
2.89809
Kappa 3 Am
1.26183
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
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
3.67
Es Sum S Ch3
9.876
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-371.226
Jurs Dpsa 3
17.7291
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.65287
Jurs Fnsa 3
-0.04776
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
371.226
Jurs Pnsa 2
-242.361
Jurs Pnsa 3
-17.7291
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
137.809
Jurs Wnsa 2
-89.9707
Jurs Wnsa 3
-6.58151
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Dahurian AngeIica;Wild Carrot Fruit ;Ginseng ;CabIin PatchouIi;Bogbean;Sanchi
Admet Psa 2 D
0
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.822
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.907
Es Sum Sss Nh
0
Es Sum Ssss C
0.638
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.363
Admet Ext Ppb
1.4619
Drug Likeness
0.513
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
2
Es Count S Ch3
4
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
15
Rad Of Gyration
1.77262
Shadow Xyfrac
0.6412
Shadow Xzfrac
0.66015
Shadow Yzfrac
0.66597
Strain Energy
6.63
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
385.907
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.40468
Shadow Ylength
8.80557
Shadow Zlength
6.2465
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2C(C2(C)C)C3=C(CC[C@H]13)C
Molecular Savol
326.318
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.09127
Admet Solubility
-5.585
Canonical Smiles
CC1CCC2C(C2(C)C)C3=C(CCC13)C
Minimized Energy
85.56
Molecular Volume
206.14
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.701
Admet Ext Hepatotoxic
-3.71963
Admet Unknown Alog P98
0
Molecular Surface Area
234.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.91138
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7482
Admet Ext Ppb Applicability#Mdpvalue
0.997811
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.55948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.677362