ITCMDBv1
IngredientID 5950

4-ethenyl-4-methyl-1-(propan-2-yl)-3-(prop-1-en-2-yl)cyclohexene

C15H24

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Herb: 9Ingredient: 1Target: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5950
Core Entity Id
9798
Source Entity Count
1
Preferred Name
4-ethenyl-4-methyl-1-(propan-2-yl)-3-(prop-1-en-2-yl)cyclohexene
Name En
Pubchem Id
145925530
Smiles Canonical
C=C[C@@]1(C)CCC(C(C)C)=C[C@H]1C(=C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
MXDMETWAEGIFOE-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3
Isomeric Smiles
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Cas Id
Ob Score
26.9786
Mol Logp
4.7472
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
3
Drug Likeness
0.5820
Polar Surface Area
0.0000
Molecular Volume
205.1100
Alogp
4.7340

Names

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

Name
4-Ethenyl-4-Methyl-1-(Propan-2-Yl)-3-(Prop-1-En-2-Yl)Cyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-ethenyl-4-methyl-1-(propan-2-yl)-3-(prop-1-en-2-yl)cyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-ethenyl-4-methyl-1-(propan-2-yl)-3-(prop-1-en-2-yl)cyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-yl-cyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delta-Elemene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
delta-elemene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.delta.-EIemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.-EIemene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-isopropenyl-1-vinyl-p-menth-3-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-isopropenyl-1-vinyl-p-menth-3-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
20307-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
20307-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229436
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00864301
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00864301
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-3-ene, 2-isopropenyl-1-vinyl-, (1S,2R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-3-ene, 2-isopropenyl-1-vinyl-, (1S,2R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2-isopropenyl-1-vinyl-pmenth-3-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-yl-cyclohexeneDelta-Elemene香橼Citrus medica LXIANG YUAN.delta.-EIemene2-isopropenyl-1-vinyl-p-menth-3-ene20307-84-03-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R,4R)-3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R-trans)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexeneCHEBI:229436Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-DTXSID00864301p-Menth-3-ene, 2-isopropenyl-1-vinyl-, (1S,2R)-(-)-5.理气药(22-22)qi-regulating medicinal2-isopropenyl-1-vinyl-pmenth-3-ene艾叶AI YE7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Hit
C0984
Herb
HBIN010371
Npass
NPC213903
Tcmid
35852
Sym Map
SMIT21486
Pub Chem
14592553089316
Tcmbank
TCMBANKIN049512TCMBANKIN033143
Etcm Ingredient
4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-yl-cyclohexene2-isopropenyl-1-vinyl-pmenth-3-ene
Itcmdb Generated
ITX-INGREDIENT-5E40AE3FDF5CITX-INGREDIENT-E6C55ABFF648ITX-INGREDIENT-EC26D774D82AITX-INGREDIENT-4C3217276756ITX-INGREDIENT-C61D7A302BE8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50689
Jx
3.04238
Jy
3.04238
Bic
0.84099
Cic
0.39999
Phi
3.59215
Sic
0.89761
Log D
4.734
Sc 0
15
Sc 1
15
Sc 2
22
Type
Other ingredients
Alog P
4.734
Chi 0
11.6378
Chi 1
6.9037
Chi 2
6.63656
In Ch I
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3
Mol Wt
204.3569999999999
Pmi X
81.1804
Energy
7.95
Sc 3 C
8
Sc 3 P
27
Smiles
[C@@]1([H])(C(=C([H])[H])C([H])([H])[H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
Zagreb
74
37 Flag
37
Chi 3 C
1.75377
Chi 3 P
5.09331
Chi V 0
10.6378
Chi V 1
5.90031
Chi V 2
5.43024
C Count
15
Kappa 1
13.0667
Kappa 2
4.88842
Kappa 3
2.76543
Mol Log P
4.747200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
69.298
Chi 3 Ch
0
Dipole X
0.05141
Dipole Y
-0.00043
Dipole Z
-0.04415
Iac Mean
0.96123
In Ch Ikey
MXDMETWAEGIFOE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.97863671
Suppress
0
Tcm Name
香橼
Admet Bbb
1.309
Chi V 3 C
1.38674
Chi V 3 P
3.78238
Es Sum D O
0
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12414
Jurs Rncs
6.71649
Jurs Rpcg
1
Jurs Rpcs
7.24578
Jurs Rpsa
0
Jurs Sasa
394.171
Jurs Tasa
394.171
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
59.4999
Shadow Xz
40.5022
Shadow Yz
33.663
Shadow Nu
1.73386
Tcm Name2
Citrus medica L
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/delta-elemene.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.06776
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
12.2903
Kappa 2 Am
4.38412
Kappa 3 Am
2.42076
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
8.111
Es Sum Dds N
0
Es Sum Ds Ch
4.539
Es Sum Dss C
2.845
Es Sum S Ch3
8.981
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.679
Jurs Dpsa 3
25.4082
Jurs Fnsa 1
0.98161
Jurs Fnsa 2
-0.81011
Jurs Fnsa 3
-0.06435
Jurs Fpsa 1
0.01838
Jurs Fpsa 2
0.00011
Jurs Fpsa 3
0.00011
Jurs Pnsa 1
386.925
Jurs Pnsa 2
-319.319
Jurs Pnsa 3
-25.3626
Jurs Ppsa 1
7.24578
Jurs Ppsa 3
0.04564
Jurs Wnsa 1
152.515
Jurs Wnsa 2
-125.866
Jurs Wnsa 3
-9.99719
Jurs Wpsa 1
2.85607
Jurs Wpsa 3
0.01799
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
Level2 Name
4.温经止血药(3-3)
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
2.418
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.14
Es Sum Sss Nh
0
Es Sum Ssss C
0.212
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.734
Admet Ext Ppb
1.4072
Drug Likeness
0.582
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
2
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
6
Organic Count
15
Rad Of Gyration
1.68618
Shadow Xyfrac
0.66915
Shadow Xzfrac
0.64698
Shadow Yzfrac
0.65641
Strain Energy
1.23
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
418.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4184
Shadow Ylength
8.53476
Shadow Zlength
6.00873
Level1 Name En
qi-regulating medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Molecular Savol
358.167
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.725503
Admet Solubility
-5.248
Canonical Smiles
CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Herb Alias Names
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene20307-84-0p-Menth-3-ene, 2-isopropenyl-1-vinyl-, (1S,2R)-(-)-DTXSID00864301.delta.-EIemeneCHEBI:2294362-isopropenyl-1-vinyl-p-menth-3-ene3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R,4R)-3-Isopropenyl-1-isopropyl-4-methyl-4-vinyl-1-cyclohexene-, (3R-trans)-
Minimized Energy
6.72
Molecular Weight
204.190
Molecular Volume
205.11
Molecular Weight
204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.611
Admet Ext Hepatotoxic
-3.9308
Admet Unknown Alog P98
0
Molecular Surface Area
268.87
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
8.90802
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4449
Admet Ext Ppb Applicability#Mdpvalue
0.997845
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.09837
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.058637
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.407994
Quantitative Estimate Of Drug Likeness（Qed）
0.582