ITCMDBv1
IngredientID 16415

Dehydro-alpha-curcumene

C15H18O2

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Herb: 5Ingredient: 1Target: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16415
Core Entity Id
21415
Source Entity Count
1
Preferred Name
Dehydro-alpha-curcumene
Name En
Pubchem Id
4426320
Smiles Canonical
CC1=CC=C(C=C1)C(=C)CCC=C(C)C
Molecular Formula
C15H18O2
Molecular Weight
230.3070
Inchikey
NETSQGRTUNRXEO-UHFFFAOYSA-N
Inchi
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2
Isomeric Smiles
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Cas Id
Ob Score
Mol Logp
3.0166
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.3630
Polar Surface Area
0.0000
Molecular Volume
187.6200
Alogp
5.1400

Names

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

Name
Dehydro-Alpha-Curcumene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydro-Alpha-Curcumene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydro-alpha-curcumene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydro-alpha-curcumene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydro-alpha-curcumene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dehydro-alpha-curcumene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Dehydrocostus lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Dehydrocostus lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)benzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
16836-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
16836-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4999-58-0
Role
alias
Source
TCMBank
Preferred
No
Name
4999-58-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
74299-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
74299-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSUA4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUA4
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bisabola-1,3,5,7(14),10-pentaene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bisabola-1,3,5,7(14),10-pentaene
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:181589
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1939730
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1939730
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiligulyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiligulyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
NETSQGRTUNRXEO-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NETSQGRTUNRXEO-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL936050
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL936050
Role
alias
Source
itcmdb_public
Preferred
No
Name
YAZBKDRDYPAXAO-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
YAZBKDRDYPAXAO-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
dehydro-α-curcumene
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Dehydrocostus lactone1-methyl-4-(6-methylhepta-1,5-dien-2-yl)benzene16836-47-83,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one4999-58-074299-48-2AC1NSUA4Bisabola-1,3,5,7(14),10-pentaeneCHEBI:181589CHEMBL1939730Epiligulyl oxideNETSQGRTUNRXEO-UHFFFAOYSA-NSCHEMBL936050YAZBKDRDYPAXAO-UHFFFAOYSA-Ndehydro-α-curcumene

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022972
Npass
NPC20657
Tcmid
259514893
Sym Map
SMIT19009
Pub Chem
44263205316440
Tcmbank
TCMBANKIN049185
Etcm Ingredient
Dehydro-alpha-curcumene
Itcmdb Generated
ITX-INGREDIENT-DBB8B7B3EF8C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05656
Jx
2.54207
Jy
2.54207
Bic
0.70722
Cic
0.85032
Phi
4.35536
Sic
0.78235
Log D
5.14
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
5.14
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.32198
In Ch I
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2
Mol Wt
230.3069999999999
Pmi X
30.4533
Energy
11.41
Sc 3 C
4
Sc 3 P
20
Smiles
CC1=CC=C(C=C1)C(=C)CCC=C(C)C
Zagreb
68
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.0081
Chi V 1
5.47539
Chi V 2
4.28972
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
3.016600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.87
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.98522
In Ch Ikey
NETSQGRTUNRXEO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
1.435
Chi V 3 C
0.66367
Chi V 3 P
2.45851
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
34.483
Jurs Rasa
1
Jurs Rncg
0.12018
Jurs Rncs
5.57347
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
423.878
Jurs Tasa
423.878
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
66.8676
Shadow Xz
42.1408
Shadow Yz
17.9953
Shadow Nu
4.36232
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2052.mol2
Reference
6
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
11.773
Kappa 2 Am
5.54918
Kappa 3 Am
4.15803
Num Hdonors
0
Num Chains
4
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
8.586
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.568
Es Sum Aas N
0
Es Sum D Ch2
4.122
Es Sum Dds N
0
Es Sum Ds Ch
2.263
Es Sum Dss C
2.61
Es Sum S Ch3
6.373
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-423.878
Jurs Dpsa 3
22.6788
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.79202
Jurs Fnsa 3
-0.05351
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
423.878
Jurs Pnsa 2
-335.718
Jurs Pnsa 3
-22.6788
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
179.673
Jurs Wnsa 2
-142.304
Jurs Wnsa 3
-9.61306
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
2.142
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
5.14
Admet Ext Ppb
4.32149
Drug Likeness
0.363
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.81724
Shadow Xyfrac
0.6598
Shadow Xzfrac
0.83555
Shadow Yzfrac
0.7746
Strain Energy
13.49
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
200.157
Molecular Sasa
431.14
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8328
Shadow Ylength
6.83241
Shadow Zlength
3.4002
Admet Bbb Level
0
Isomeric Smiles
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Molecular Savol
373.26
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.008328
Admet Solubility
-5.332
Canonical Smiles
C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Herb Alias Names
74299-48-23,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one16836-47-8(-)-Dehydrocostus lactoneEpiligulyl oxideSCHEMBL936050CHEMBL1939730CHEBI:181589NETSQGRTUNRXEO-UHFFFAOYSA-N
Minimized Energy
-2.08
Molecular Weight
200.160
Molecular Volume
187.62
Molecular Weight
200.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20
Molecular Formula
C15H20
Molecular Formula
C15H18O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.884
Admet Ext Hepatotoxic
-6.33936
Admet Unknown Alog P98
0
Molecular Surface Area
254.22
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
9.54897
Fda Maximum Daily Dose (Fdamdd)
0.071
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7433
Admet Ext Ppb Applicability#Mdpvalue
0.973566
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
10.4756
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005086
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028664
Quantitative Estimate Of Drug Likeness（Qed）
0.615