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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6736
- Core Entity Id
- 10667
- Source Entity Count
- 1
- Preferred Name
- Isoledene
- Name En
- Pubchem Id
- 15431199
- Smiles Canonical
- CC1CCC2C(C2(C)C)C3=C1CCC3C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- NUQDPKOFUKFKFD-BGOOENEXSA-N
- Inchi
- InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3
- Isomeric Smiles
- CC1CCC2C(C2(C)C)C3=C1CCC3C
- Cas Id
- 95910-36-4
- Ob Score
- 49.0106
- 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
- 202.7100
- Alogp
- 4.3630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
58870_Fluka
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoledene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-isoledene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-isoledene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58870_FLUKA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58870_Fluka
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
58870_fluka
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
58870_fluka
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoledene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoledene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoledene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Isoledene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isoledene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Isoledene, >=95.0% (sum of enantiomers, GC)
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isoledene, >=95.0% (sum of enantiomers, GC)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(−)-Isoledene
Role
alias
Source
TCMBank
Preferred
No
Name
1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa(e)azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
95910-36-4
Role
alias
Source
HERB_v2
Preferred
No
Name
95910-36-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-057613
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-057613
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40572716
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40572716
Role
alias
Source
itcmdb_public
Preferred
No
Name
NUQDPKOFUKFKFD-BGOOENEXSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NUQDPKOFUKFKFD-BGOOENEXSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
58870_Fluka(-)-isoledene(-)-Isoledene, >=95.0% (sum of enantiomers, GC)(1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene(1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene(−)-Isoledene1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa(e)azulene1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene95910-36-4DB-057613DTXSID40572716NUQDPKOFUKFKFD-BGOOENEXSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
95910-36-4
Herb
HBIN011333HBIN030861HBIN030862
Npass
NPC105509NPC24294NPC287731
Tcmid
2993233236
Tcmsp
MOL000937
Sym Map
SMIT03430SMIT24684
Pub Chem
1543119953042691873614
Tcmbank
TCMBANKIN025528TCMBANKIN032917TCMBANKIN040783
Etcm Ingredient
(-)-isoledeneisoledene
Itcmdb Generated
ITX-INGREDIENT-0885FE3F4DC0ITX-INGREDIENT-98B785518815ITX-INGREDIENT-A2FF4DA05693
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
2.01691
Jy
2.01691
Bic
0.76497
Cic
0.71699
Phi
1.91858
Sic
0.81648
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/h9-10,12,14H,5-8H2,1-4H3InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10-,12-,14-/m1/s1
Mol Wt
204.3569999999999
Pmi X
82.6127
Cas Id
95910-36-4
Energy
92.1
Sc 3 C
10
Sc 3 P
39
Smiles
CC1CCC2C(C2(C)C)C3=C1CCC3C
Zagreb
90
37 Flag
37
Chi 3 C
1.84335
Chi 3 P
6.15786
Chi V 0
10.6378
Chi V 1
6.7597
Chi V 2
6.80423
C Count
15
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.32544
Mol Log P
4.415000000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2v2
Alog P Mr
65.501
Chi 3 Ch
0.16666
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
NUQDPKOFUKFKFD-BGOOENEXSA-NNUQDPKOFUKFKFD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.0105978249.01059849.011
Suppress
0
Admet Bbb
1.195
Chi V 3 C
1.70551
Chi V 3 P
5.47281
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
0.10445
Jurs Rncs
0.12614
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
368.327
Jurs Tasa
368.327
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
53.9067
Shadow Xz
39.1583
Shadow Yz
33.4996
Shadow Nu
1.647
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/isoledene.mol2
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
3.787
Es Sum S Ch3
9.915
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-368.327
Jurs Dpsa 3
17.6421
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.64541
Jurs Fnsa 3
-0.0479
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
368.327
Jurs Pnsa 2
-237.722
Jurs Pnsa 3
-17.6421
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
135.665
Jurs Wnsa 2
-87.5596
Jurs Wnsa 3
-6.49807
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
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
5.791
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.783
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
1.07743
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
1.79065
Shadow Xyfrac
0.63729
Shadow Xzfrac
0.68435
Shadow Yzfrac
0.65227
Strain Energy
8.66
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
9.70775
Shadow Ylength
8.71336
Shadow Zlength
5.89419
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2C(C2(C)C)C3=C1CCC3CC[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C1CC[C@H]3C
Molecular Savol
326.318
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.47936
Admet Solubility
-5.585
Canonical Smiles
CC1CCC2C(C2(C)C)C3=C1CCC3C
Herb Alias Names
(-)-Isoledene95910-36-4(1aR,4R,7R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,6,7,7b-octahydro-1H-cyclopropa[e]azulene(1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azuleneDTXSID40572716NUQDPKOFUKFKFD-BGOOENEXSA-N(-)-Isoledene, >=95.0% (sum of enantiomers, GC)
Minimized Energy
83.44
Molecular Weight
204.190
Molecular Volume
202.71
Molecular Weight
204.35204.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H24
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
-3.686
Admet Ext Hepatotoxic
-4.33401
Admet Unknown Alog P98
0
Molecular Surface Area
233.88
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
8.08562
Fda Maximum Daily Dose (Fdamdd)
0.8760.966
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7482
Admet Ext Ppb Applicability#Mdpvalue
0.999978
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.53191
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.690212
Quantitative Estimate Of Drug Likeness（Qed）
0.513