ITCMDBv1
IngredientID 5287

Sesquiphellandrene

C15H24

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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5287
Core Entity Id
9064
Source Entity Count
1
Preferred Name
Sesquiphellandrene
Name En
Pubchem Id
102426665
Smiles Canonical
C=C1C=C[C@@H]([C@@H](C)[C@@H](C)CC=C(C)C)CC1
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
PHWISBHSBNDZDX-CABCVRRESA-N
Inchi
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3
Isomeric Smiles
CC(CCC=C(C)C)C1CCC(=C)C=C1
Cas Id
20307-83-9
Ob Score
19.8609
Mol Logp
4.8913
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
4
Drug Likeness
0.5720
Polar Surface Area
0.0000
Molecular Volume
221.5700
Alogp
5.3860

Names

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

Name
(3S)-3-[(1R)-1,5-Dimethylhex-4-Enyl]-6-Methylenecyclohexene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Sesquiphellandrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Β-Sesquiphellandrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-β-sesquiphellandrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S)-3-[(1R)-1,5-Dimethylhex-4-Enyl]-6-Methylenecyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S)-3-[(1R)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S)-3-[(1R)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s)-3-[(1r)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s)-3-[(1r)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.beta.-Sesquiphellandrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beta-Sesquiphellandrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-seisquiphellandrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-seisquiphellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-sesquiphellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-sesquiphellandrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesquiphellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesquiphellandrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-sesquiphellandrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Β-Sesquiphellandrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-Sesquiphellandrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-(6R,7S)-sesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-(6R,7S)-sesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-beta-Sesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-[(1R)-1,5-dimethylhex-4-enyl]-6-methylene-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Sesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
20307-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
20307-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:64361
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:64361
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469718
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469718
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 3-(1,5-dimethyl-4-hexenyl)-6-methylene-, (S-(R*,S*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 3-(1,5-dimethyl-4-hexenyl)-6-methylene-, (S-(R*,S*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SESQUIPHELLANDRENE, (-)-.BETA.-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sesquiphellandrene, (-)-beta-
Role
alias
Source
HERB_v2
Preferred
No
Name
T636HYS7CY
Role
alias
Source
itcmdb_public
Preferred
No
Name
T636HYS7CY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T636HYS7CY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T636HYS7CY
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Sesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Sesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-sesquiphellandrene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-sesqui-phellandrene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-sesquiphellanderene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-sesquiphellanderene
Role
alias
Source
HERB_v2
Preferred
No
Name
β- sesquiphellandrene
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S)-3-[(1R)-1,5-Dimethylhex-4-Enyl]-6-MethylenecyclohexeneBeta-SesquiphellandreneΒ-Sesquiphellandrene(+)-β-sesquiphellandrene.beta.-SesquiphellandreneBeta-seisquiphellandrene干姜GAN JIANGCommon Ginger Dried Rhizome(-)-(6R,7S)-sesquiphellandrene(-)-beta-Sesquiphellandrene(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene(3S)-3-[(1R)-1,5-dimethylhex-4-enyl]-6-methylene-cyclohexene(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene20307-83-93-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexeneCHEBI:64361CHEMBL469718Cyclohexene, 3-(1,5-dimethyl-4-hexenyl)-6-methylene-, (S-(R*,S*))-Cyclohexene, 3-[(1S)-1,5-dimethyl-4-hexen-1-yl]-6-methylene-, (3R)-SESQUIPHELLANDRENE, (-)-.BETA.-Sesquiphellandrene, (-)-beta-T636HYS7CYUNII-T636HYS7CYb-Sesquiphellandrenebeta-sesqui-phellandrenebeta-sesquiphellandereneβ- sesquiphellandrene

Cross References

Trusted external identifiers retained for this final record.

Cas
20307-83-9
Herb
HBIN009595HBIN018261HBIN018265HBIN018266HBIN043817
Npass
NPC116115NPC177470NPC249009
Tcmid
19772234512529933148331493422439868
Tcmsp
MOL000031MOL000934MOL001190MOL002117MOL002452MOL008933
Sym Map
SMIT00450SMIT00918SMIT02719SMIT10136
Tcm Id
100816135210062100721008210092445924460244612446262476248
Pub Chem
1024266651110648712315492519764
Tcmbank
TCMBANKIN013076TCMBANKIN041769TCMBANKIN048149TCMBANKIN059351
Etcm Ingredient
(+)-β-sesquiphellandrene(-)-β-sesquiphellandrene(3S)-3-[(1R)-1,5-dimethylhex-4-enyl]-6-methylenecyclohexenebeta-sesquiphellandreneβ-Sesquiphellandrene
Itcmdb Generated
ITX-INGREDIENT-2321135F5CD5ITX-INGREDIENT-39E73431E51CITX-INGREDIENT-42E3159C9544ITX-INGREDIENT-4926A0630D89ITX-INGREDIENT-5AEA0F4690D4ITX-INGREDIENT-B84FB690412F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75
Jx
2.50136
Jy
2.50136
Bic
0.88278
Cic
0.25
Phi
5.04736
Sic
0.9375
Log D
5.386
Sc 0
16
Sc 1
16
Sc 2
21
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
5.386
Chi 0
12.1294
Chi 1
7.5029
Chi 2
6.82754
In Ch I
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m1/s1InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15-/m1/s1
Mol Wt
204.3569999999999
Pmi X
85.8422
Cas Id
20307-83-9
Energy
2.9
Sc 3 C
5
Sc 3 P
23
Smiles
C([H])(/C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C1[H])C([H])([H])[H])=C(/C([H])([H])[H])\C([H])([H])[H]CC(CCC=C(C)C)C1CCC(=C)C=C1
Zagreb
74
37 Flag
37
Chi 3 C
1.29174
Chi 3 P
4.90101
Chi V 0
11.2925
Chi V 1
6.49723
Chi V 2
5.57347
C Count
15
Kappa 1
14.0625
Kappa 2
6.66666
Kappa 3
4.81663
Mol Log P
4.891300000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.098
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.95871
In Ch Ikey
PHWISBHSBNDZDX-CABCVRRESA-NPHWISBHSBNDZDX-HUUCEWRRSA-NPHWISBHSBNDZDX-LSDHHAIUSA-NPHWISBHSBNDZDX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.86094919.8609491719.86130.575248825.3939137795.3939145.3947.457
Suppress
0
Tcm Name
干姜
Admet Bbb
1.511
Chi V 3 C
0.99724
Chi V 3 P
3.8487
Es Sum D O
0
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
0
Hbd Count
0
Iac Total
40.2659
Jurs Rasa
1
Jurs Rncg
0.11035
Jurs Rncs
6.93012
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
433.056
Jurs Tasa
433.056
Jurs Tpsa
0
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
67.6869
Shadow Xz
45.1198
Shadow Yz
33.1793
Shadow Nu
2.39736
Tcm Name2
GAN JIANG
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/7687.mol2/TCM_database/2007_3d_all/19787.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
13.2857
Kappa 2 Am
6.07855
Kappa 3 Am
4.32559
Num Hdonors
0
Num Chains
5
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
4.016
Es Sum Dds N
0
Es Sum Ds Ch
6.958
Es Sum Dss C
2.728
Es Sum S Ch3
9.136
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-433.057
Jurs Dpsa 3
24.9559
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.86814
Jurs Fnsa 3
-0.05763
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
433.056
Jurs Pnsa 2
-375.951
Jurs Pnsa 3
-24.9559
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
187.538
Jurs Wnsa 2
-162.808
Jurs Wnsa 3
-10.8073
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Common Ginger Dried Rhizome
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
3.685
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.307
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
5.386
Admet Ext Ppb
4.43728
Drug Likeness
0.572
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
3
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
26
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.2927
Shadow Xyfrac
0.59111
Shadow Xzfrac
0.65356
Shadow Yzfrac
0.69465
Strain Energy
1.03
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
218.203
Molecular Sasa
456.335
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8649
Shadow Ylength
8.90077
Shadow Zlength
5.36628
Admet Bbb Level
0
Isomeric Smiles
CC(CCC=C(C)C)C1CCC(=C)C=C1C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)C=C1C[C@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1
Molecular Savol
390.245
Molecule Weight
204.39218.42
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.282726
Admet Solubility
-5.652
Canonical Smiles
CC(CCC=C(C)C)C1CCC(=C)C=C1
Herb Alias Names
CHEMBL469718
Minimized Energy
1.87
Molecular Weight
204.190218.200
Molecular Volume
221.57
Molecular Weight
204.35204.35 g/mol218.378
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24C16H26
Molecular Formula
C15H24C16H26
Molecular Formula
C15H24
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
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
-4.998
Admet Ext Hepatotoxic
-5.99697
Admet Unknown Alog P98
0
Molecular Surface Area
277.99
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
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.83499
Fda Maximum Daily Dose (Fdamdd)
0.4570.5570.7190.7340.885
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1525
Admet Ext Ppb Applicability#Mdpvalue
0.998468
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.02121
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.093203
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.446324
Quantitative Estimate Of Drug Likeness（Qed）
0.5630.572