ITCMDBv1
IngredientID 39577

1-isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

C15H24

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39577
Core Entity Id
74862
Source Entity Count
1
Preferred Name
1-isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Name En
Pubchem Id
12313023
Smiles Canonical
C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@H]12
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
WRHGORWNJGOVQY-RRFJBIMHSA-N
Inchi
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15+/m0/s1
Isomeric Smiles
CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@H]2C(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
201.6800
Alogp
4.7980

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
1-Isopropyl-4-Methylene-7-Methyl-1,2,3,4,4A,5,6,8A-Octahydronaphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DoubIeteeth Pubescent AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-gamma-bulgarene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-gamma-bulgarene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4,4A,5,6,8A-Octahydro-7-Methyl-4-Methylene-1-(1-Methylethyl)-Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,3,4,4a,5,6,8a-Octahydro-7-methyl-4-methylene-1-(1-methylethyl)-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-naphthalene独活DU HUODoubIeteeth Pubescent AngeIica(+)-gamma-bulgarene1,2,3,4,4A,5,6,8A-Octahydro-7-Methyl-4-Methylene-1-(1-Methylethyl)-Naphthalene1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthalene花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002681
Tcmid
11625260843070341636
Sym Map
SMIT16070SMIT19027SMIT20071
Pub Chem
12313023
Tcmbank
TCMBANKIN003724TCMBANKIN011337
Etcm Ingredient
1-Isopropyl-4-methylene-7-methyl-1,2,3,4,4a,5,6,8a-octahydro-naphthalene1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)naphthalene
Itcmdb Generated
ITX-INGREDIENT-1527DF01E89DITX-INGREDIENT-3C46279F40A5ITX-INGREDIENT-82709667A364ITX-INGREDIENT-C1B3390253B4ITX-INGREDIENT-C3D30CE69BC1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50689
Jx
2.24062
Jy
2.24062
Bic
0.84099
Cic
0.39999
Phi
3.04117
Sic
0.89761
Log D
4.798
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
4.798
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.70843
In Ch I
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15+/m0/s1
Mol Wt
204.357
Pmi X
99.6624
Energy
7.47
Sc 3 C
6
Sc 3 P
30
Smiles
C1([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])C(=C([H])[H])C1([H])[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.4223
Chi V 1
6.44254
Chi V 2
5.84033
C Count
15
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.581100000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.525
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
WRHGORWNJGOVQY-RRFJBIMHSA-N
Is Chiral
0
Suppress
0
Tcm Name
独活
Admet Bbb
1.329
Chi V 3 C
1.04684
Chi V 3 P
4.46511
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13187
Jurs Rncs
7.35781
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
387.167
Jurs Tasa
387.167
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.9786
Shadow Xz
32.5398
Shadow Yz
30.9763
Shadow Nu
2.47208
Tcm Name2
DU HUO
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/4501.mol2
Reference
2
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
4.15457
Kappa 3 Am
2.04417
Num Hdonors
0
Num Chains
4
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
4.288
Es Sum Dds N
0
Es Sum Ds Ch
2.558
Es Sum Dss C
3.136
Es Sum S Ch3
7.061
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-387.167
Jurs Dpsa 3
21.3112
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.75461
Jurs Fnsa 3
-0.05505
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
387.167
Jurs Pnsa 2
-292.157
Jurs Pnsa 3
-21.3112
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
149.898
Jurs Wnsa 2
-113.114
Jurs Wnsa 3
-8.25097
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
DoubIeteeth Pubescent AngeIica
Level1 Name
17.温里药(11-13)
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
5.29
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.331
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
4.798
Admet Ext Ppb
2.48521
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
11
Organic Count
15
Rad Of Gyration
1.84423
Shadow Xyfrac
0.64874
Shadow Xzfrac
0.76923
Shadow Yzfrac
0.77648
Strain Energy
1.27
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
414.216
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2261
Shadow Ylength
9.64384
Shadow Zlength
4.13663
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C
Molecular Savol
352.801
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.054754
Admet Solubility
-5.59
Canonical Smiles
CC1=CC2C(CC1)C(=C)CCC2C(C)C
Herb Alias Names
(+)-gamma-bulgarene
Minimized Energy
6.2
Molecular Weight
204.190
Molecular Volume
201.68
Molecular Weight
204.351
Molecule Formula
C15H24
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
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.981
Admet Ext Hepatotoxic
-6.27816
Admet Unknown Alog P98
0
Molecular Surface Area
240.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
8.27364
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.628
Admet Ext Ppb Applicability#Mdpvalue
0.999927
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.88849
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.043079
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.513691
Quantitative Estimate Of Drug Likeness（Qed）
0.548