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Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32540
- Core Entity Id
- 39359
- Source Entity Count
- 1
- Preferred Name
- Santene
- Name En
- Pubchem Id
- 10720
- Smiles Canonical
- CC1=C(C2CCC1C2)C
- Molecular Formula
- C9H14
- Molecular Weight
- 122.2110
- Inchikey
- LSIXBBPOJBJQHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
- Isomeric Smiles
- CC1=C(C2CCC1C2)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7527
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4330
- Polar Surface Area
- 0.0000
- Molecular Volume
- 121.7600
- Alogp
- 2.8610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Santene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Santene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Santene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
santene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S)-2,3-Dimethylbicyclo[2.2.1]hept-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethylbicyclo(2.2.1)hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dimethylbicyclo[2.2.1]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-2-norbornene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-2-norbornene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norbornene, 2,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norbornene, 2,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
529-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Santen
Role
alias
Source
HERB_v2
Preferred
No
Name
Santen
Role
alias
Source
itcmdb_public
Preferred
No
Name
檀香;鱼香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG;YU XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanda lwood ;AppIe Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4R)-2,3-Dimethylbicyclo[2.2.1]Hept-2-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,4r)-2,3-dimethylbicyclo[2.2.1]hept-2-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(1R,4S)-2,3-Dimethylbicyclo[2.2.1]hept-2-ene2,3-Dimethylbicyclo(2.2.1)hept-2-ene2,3-Dimethylbicyclo[2.2.1]hept-2-ene2,3-dimethyl-2-norbornene2-Norbornene, 2,3-dimethyl-529-16-8Bicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-Santen檀香;鱼香草TAN XIANG;YU XIANG CAOSanda lwood ;AppIe Mint(1S,4R)-2,3-Dimethylbicyclo[2.2.1]Hept-2-Ene
Cross References
Trusted external identifiers retained for this final record.
Cas
529-16-8
Herb
HBIN043069HBIN003277
Npass
NPC320126NPC108432
Tcmid
19294
Tcmsp
MOL004716
Sym Map
SMIT17582SMIT06581
Tcm Id
1252
Pub Chem
1072011457687
Tcmbank
TCMBANKIN009495TCMBANKIN057169TCMBANKIN032467
Etcm Ingredient
Santene
Itcmdb Generated
ITX-INGREDIENT-4471AAB5C061ITX-INGREDIENT-270A4DC098AC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.35982
Jy
2.35982
Bic
0.65936
Cic
0.88888
Phi
0.99242
Sic
0.71958
Log D
2.861
Sc 0
9
Sc 1
10
Sc 2
15
Type
Other ingredients
Alog P
2.861
Chi 0
6.43072
Chi 1
4.28769
Chi 2
4.05144
In Ch I
InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
Mol Wt
122.211
Pmi X
25.9339
Energy
36.59
Sc 3 C
4
Sc 3 P
21
Smiles
CC1=C(C2CCC1C2)C
Zagreb
50
Chi 3 C
0.71823
Chi 3 P
3.83023
Chi V 0
6.27602
Chi V 1
3.96034
Chi V 2
3.57292
Kappa 1
5.76
Kappa 2
1.74222
Kappa 3
0.65306
Mol Log P
2.752700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
39.98
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96563
In Ch Ikey
LSIXBBPOJBJQHN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
檀香;鱼香草
Admet Bbb
0.73
Chi V 3 C
0.57735
Chi V 3 P
3.27937
Es Sum D O
0
Es Sum T N
0
E Adj Equ
88.1291
E Adj Mag
147.207
Hba Count
0
Hbd Count
0
Iac Total
22.2096
Jurs Rasa
1
Jurs Rncg
0.17718
Jurs Rncs
0.38514
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
275.34
Jurs Tasa
275.34
Jurs Tpsa
0
Num Atoms
9
Num Bonds
10
Num Rings
2
Shadow Xy
33.07
Shadow Xz
24.2853
Shadow Yz
24.4369
Shadow Nu
1.21973
Tcm Name2
TAN XIANG;YU XIANG CAO
V Adj Equ
65.3143
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/7503.mol2
Reference
6
Chi V 3 Ch
0
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
5.51919
Kappa 2 Am
1.61832
Kappa 3 Am
0.59285
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
0
Es Sum Dss C
3.428
Es Sum S Ch3
4.637
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-275.34
Jurs Dpsa 3
11.3333
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.40022
Jurs Fnsa 3
-0.04117
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
275.34
Jurs Pnsa 2
-110.196
Jurs Pnsa 3
-11.3333
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
75.812
Jurs Wnsa 2
-30.3413
Jurs Wnsa 3
-3.12051
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Sanda lwood ;AppIe Mint
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
4.443
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.99
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.861
Admet Ext Ppb
-0.813397
Drug Likeness
0.433
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
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
0
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
8
Organic Count
9
Rad Of Gyration
1.2257
Shadow Xyfrac
0.74545
Shadow Xzfrac
0.63152
Shadow Yzfrac
0.67189
Strain Energy
1.37
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
122.11
Molecular Sasa
292.351
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.84872
Shadow Ylength
6.47744
Shadow Zlength
5.6149
Admet Bbb Level
0
Isomeric Smiles
CC1=C(C2CCC1C2)C
Molecular Savol
249.95
Molecule Weight
122.23
Num Atom Classes
9
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.43912
Admet Solubility
-3.491
Canonical Smiles
CC1=C(C2CCC1C2)C
Herb Alias Names
Santen2,3-Dimethylbicyclo[2.2.1]hept-2-ene529-16-82,3-dimethyl-2-norbornene2-Norbornene, 2,3-dimethyl-2,3-Dimethylbicyclo(2.2.1)hept-2-ene2,3-dimethyl-bicyclo[2.2.1]hept-2-ene2,3-Dimethyl-Bicyclo(2.2.1)hept-2-eneBicyclo(2.2.1)hept-2-ene, 2,3-dimethyl-
Minimized Energy
35.22
Molecular Weight
122.110
Molecular Volume
121.76
Molecular Weight
122.21 g/mol
Num Macro Chains
0
Molecular Formula
C9H14
Molecular Formula
C9H14
Molecular Formula
C9H14
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
10
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
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.543
Admet Ext Hepatotoxic
-2.99183
Admet Unknown Alog P98
0
Molecular Surface Area
138.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
9.74182
Fda Maximum Daily Dose (Fdamdd)
0.089
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8843
Admet Ext Ppb Applicability#Mdpvalue
0.952127
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.98137
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.466413
Quantitative Estimate Of Drug Likeness（Qed）
0.433