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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35703
- Core Entity Id
- 42873
- Source Entity Count
- 1
- Preferred Name
- (-)-trifara-9,14-diene
- Name En
- Pubchem Id
- 6326198
- Smiles Canonical
- CC1CCC2C(=C)C1(CCC2(C)C=C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- UYQNCGFXZZVAAK-RZFFKMDDSA-N
- Inchi
- InChI=1S/C15H24/c1-6-14(4)9-10-15(5)11(2)7-8-13(14)12(15)3/h6,11,13H,1,3,7-10H2,2,4-5H3/t11-,13-,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]2C(=C)[C@]1(CC[C@]2(C)C=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5811
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5480
- Polar Surface Area
- 0.0000
- Molecular Volume
- 202.0200
- Alogp
- 4.3620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Trifara-9,14-Diene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Trifara-9,14-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-trifara-9,14-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-trifara-9,14-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Trifara-9,14-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
叶苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-3,4-Di-epi-3,7-trifara-9,14-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-3,4-di-epi-3,7-trifara-9,14-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-3,4-Di-epi-3,7-trifara-9,14-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,5S,6S)-6-ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228921
Role
alias
Source
HERB_v2
Preferred
No
Name
野苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Liverwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(−)-Trifara-9,14-diene叶苔YE TAI(-)-3,4-Di-epi-3,7-trifara-9,14-diene(−)-3,4-Di-epi-3,7-trifara-9,14-diene(1S,5S,6S)-6-ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonaneCHEBI:228921野苔Liverwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047021HBIN007340HBIN047022
Npass
NPC263380
Tcmid
2161332106309115486
Sym Map
SMIT19510
Pub Chem
63261986325079
Tcmbank
TCMBANKIN009973TCMBANKIN000665TCMBANKIN028826TCMBANKIN060571
Etcm Ingredient
(-)-Trifara-9,14-diene(-)-3,4-Di-epi-3,7-trifara-9,14-diene
Itcmdb Generated
ITX-INGREDIENT-04C5B82F4700ITX-INGREDIENT-77F73342711DITX-INGREDIENT-18D1598A6FF0ITX-INGREDIENT-38C253C0E41CITX-INGREDIENT-9A281BD89182
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.36818
Jy
2.36818
Bic
0.84099
Cic
0.39999
Phi
2.3672
Sic
0.89761
Log D
4.362
Sc 0
15
Sc 1
16
Sc 2
26
Type
Other ingredients
Alog P
4.362
Chi 0
11.2676
Chi 1
6.93832
Chi 2
6.88696
In Ch I
InChI=1S/C15H24/c1-6-14(4)9-10-15(5)11(2)7-8-13(14)12(15)3/h6,11,13H,1,3,7-10H2,2,4-5H3/t11-,13-,14+,15+/m1/s1
Mol Wt
204.357
Pmi X
63.7807
Energy
44.81
Sc 3 C
11
Sc 3 P
37
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@](C([H])([H])C([H])([H])[C@@]2(C([H])=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C(=C([H])[H])[C@@]12[H]
Zagreb
84
Chi 3 C
1.98399
Chi 3 P
6.61785
Chi V 0
10.4747
Chi V 1
6.26745
Chi V 2
6.18363
Kappa 1
11.4844
Kappa 2
3.5
Kappa 3
1.4726
Mol Log P
4.581100000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.52
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
UYQNCGFXZZVAAK-RZFFKMDDSA-N
Is Chiral
0
Suppress
0
Tcm Name
叶苔
Admet Bbb
1.194
Chi V 3 C
1.72831
Chi V 3 P
5.57558
Es Sum D O
0
Es Sum T N
0
E Adj Equ
186.402
E Adj Mag
296.423
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13296
Jurs Rncs
7.67559
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
370.018
Jurs Tasa
370.018
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
51.5614
Shadow Xz
46.8599
Shadow Yz
32.5983
Shadow Nu
1.51331
Tcm Name2
YE TAI
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/21629.mol2
Reference
735
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
10.9801
Kappa 2 Am
3.23385
Kappa 3 Am
1.33494
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
8.455
Es Sum Dds N
0
Es Sum Ds Ch
2.178
Es Sum Dss C
1.509
Es Sum S Ch3
7.192
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-370.018
Jurs Dpsa 3
24.1396
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.77021
Jurs Fnsa 3
-0.06524
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
370.018
Jurs Pnsa 2
-284.988
Jurs Pnsa 3
-24.1397
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
136.913
Jurs Wnsa 2
-105.451
Jurs Wnsa 3
-8.93211
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Liverwort
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
5.272
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.5
Es Sum Sss Nh
0
Es Sum Ssss C
0.724
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.362
Admet Ext Ppb
0.47468
Drug Likeness
0.548
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
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
3
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
10
Organic Count
15
Rad Of Gyration
1.64596
Shadow Xyfrac
0.64814
Shadow Xzfrac
0.60802
Shadow Yzfrac
0.62012
Strain Energy
8.46
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
396.908
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7995
Shadow Ylength
7.36622
Shadow Zlength
7.13632
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CC[C@@H]2C(=C)[C@]1(CC[C@]2(C)C=C)C
Molecular Savol
338.153
Num Atom Classes
15
Num Bridge Bonds
10
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.72326
Admet Solubility
-5.356
Canonical Smiles
CC1CCC2C(=C)C1(CCC2(C)C=C)C
Minimized Energy
36.35
Molecular Weight
204.190
Molecular Volume
202.02
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.811
Admet Ext Hepatotoxic
-3.83291
Admet Unknown Alog P98
0
Molecular Surface Area
254.42
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
7.72017
Fda Maximum Daily Dose (Fdamdd)
0.130
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0893
Admet Ext Ppb Applicability#Mdpvalue
0.999998
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.6324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018727
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.185035
Quantitative Estimate Of Drug Likeness（Qed）
0.548