ITCMDBv1
IngredientID 2050

2-isopropenyl-4a,8-dimethyl-1.2.3.4.4a.5.6.7-octahydronaphthalene

C15H24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2050
Core Entity Id
5468
Source Entity Count
1
Preferred Name
2-isopropenyl-4a,8-dimethyl-1.2.3.4.4a.5.6.7-octahydronaphthalene
Name En
Pubchem Id
605019
Smiles Canonical
C=C(C)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
MOTCYZHGMCNNRH-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3
Isomeric Smiles
CC1=C2CC(CCC2(CCC1)C)C(=C)C
Cas Id
Ob Score
Mol Logp
4.8693
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.5350
Polar Surface Area
0.0000
Molecular Volume
199.2800
Alogp
4.9470

Names

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

Name
2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-isopropenyl-4a,8-dimethyl-1.2.3.4.4a.5.6.7-octahydronaphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鱼腥草; 川芎; 白朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata; CHUAN XIONG; Atractylodes macrocephala Koidz.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
103827-22-1
Role
alias
Source
HERB_v2
Preferred
No
Name
103827-22-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropenyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropenyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
MOTCYZHGMCNNRH-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MOTCYZHGMCNNRH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene鱼腥草; 川芎; 白朮Houttuynia cordata; CHUAN XIONG; Atractylodes macrocephala Koidz.103827-22-12-Isopropenyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene2-Isopropyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthaleneMOTCYZHGMCNNRH-UHFFFAOYSA-NNaphthalene, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005841HBIN005842
Npass
NPC204596
Tcmid
2897842926
Pub Chem
605019
Tcmbank
TCMBANKIN007073TCMBANKIN022264TCMBANKIN055468
Etcm Ingredient
2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
Itcmdb Generated
ITX-INGREDIENT-0423CC1CBA02ITX-INGREDIENT-7E0D7E02E5F4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.2729
Jx
2.25911
Jy
2.25911
Bic
0.78488
Cic
0.63398
Phi
2.78764
Sic
0.83772
Log D
4.947
Sc 0
15
Sc 1
16
Sc 2
24
Alog P
4.947
Chi 0
11.052
Chi 1
7.02749
Chi 2
6.9085
In Ch I
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3
Mol Wt
204.3569999999999
Pmi X
61.4531
Energy
4.48
Sc 3 C
8
Sc 3 P
31
Smiles
C1([H])([H])C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])=C([H])[H]CC1=C2CC(CCC2(CCC1)C)C(=C)C
Zagreb
80
37 Flag
37
Chi 3 C
1.65613
Chi 3 P
5.57514
Chi V 0
10.5271
Chi V 1
6.37293
Chi V 2
5.95917
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
Mol Log P
4.869300000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
67.185
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
MOTCYZHGMCNNRH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鱼腥草; 川芎; 白朮
Admet Bbb
1.375
Chi V 3 C
1.34218
Chi V 3 P
4.71607
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13769
Jurs Rncs
7.44973
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
383.302
Jurs Tasa
383.302
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.1105
Shadow Xz
39.2525
Shadow Yz
29.6684
Shadow Nu
1.9503
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.mol2; /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.mol2; /TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白朮/structure/2-isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.mol2
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
3.80822
Kappa 3 Am
1.91224
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
4.141
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
4.866
Es Sum S Ch3
7.04
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-383.302
Jurs Dpsa 3
20.012
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.72481
Jurs Fnsa 3
-0.05221
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
383.302
Jurs Pnsa 2
-277.818
Jurs Pnsa 3
-20.012
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
146.92
Jurs Wnsa 2
-106.488
Jurs Wnsa 3
-7.67066
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata; CHUAN XIONG; Atractylodes macrocephala Koidz.
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
8.219
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.764
Es Sum Sss Nh
0
Es Sum Ssss C
0.549
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.947
Admet Ext Ppb
0.662901
Drug Likeness
0.535
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
0
Es Count Dss C
3
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
1.70356
Shadow Xyfrac
0.66829
Shadow Xzfrac
0.6435
Shadow Yzfrac
0.65418
Strain Energy
0.44
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
414.127
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9071
Shadow Ylength
8.10942
Shadow Zlength
5.5925
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=C2CC(CCC2(CCC1)C)C(=C)C
Molecular Savol
351.69
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.941617
Admet Solubility
-5.764
Canonical Smiles
CC1=C2CC(CCC2(CCC1)C)C(=C)C
Herb Alias Names
4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthaleneMOTCYZHGMCNNRH-UHFFFAOYSA-N2-Isopropenyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthalene2-Isopropyl-4.alpha.,8-dimethyl-1,2,3,4,4.alpha.,5,6,7-octahydronaphthaleneNaphthalene, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-103827-22-1
Minimized Energy
4.04
Molecular Weight
204.190
Molecular Volume
199.28
Molecular Weight
204.35 g/mol204.351
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
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.338
Admet Ext Hepatotoxic
-6.00825
Admet Unknown Alog P98
0
Molecular Surface Area
251.25
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
9.56646
Fda Maximum Daily Dose (Fdamdd)
0.153
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9649
Admet Ext Ppb Applicability#Mdpvalue
0.972023
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.81389
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00318
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.551764
Quantitative Estimate Of Drug Likeness（Qed）
0.535