ITCMDBv1
IngredientID 1054

2-(5-ethenyl-5-methyl-2-tetrahydrofuranyl-6-methyl-5-hepten-3-one)

C15H24O2

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1054
Core Entity Id
4364
Source Entity Count
1
Preferred Name
2-(5-ethenyl-5-methyl-2-tetrahydrofuranyl-6-methyl-5-hepten-3-one)
Name En
Pubchem Id
9837597
Smiles Canonical
C=C[C@]1(C)CC[C@H]([C@@H](C)C(=O)CC=C(C)C)O1
Molecular Formula
C15H24O2
Molecular Weight
236.3550
Inchikey
FJKKZNIYYVEYOL-QEJZJMRPSA-N
Inchi
InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14-,15-/m0/s1
Isomeric Smiles
C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC=C(C)C
Cas Id
Ob Score
Mol Logp
3.6716
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.6810
Polar Surface Area
26.3000
Molecular Volume
223.2900
Alogp
3.2640

Names

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

Name
2-(5-Ethenyl-5-Methyl-2-Tetrahydrofuranyl)-6-Methyl-5-Hepten-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(5-Ethenyl-5-methyl-2-tetrahydrofuranyl)-6-methyl-5-hepten-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(5-Ethenyl-5-methyl-2-tetrahydrofuranyl-6-methyl-5-hepten-3-one)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(5-ethenyl-5-methyl-2-tetrahydrofuranyl-6-methyl-5-hepten-3-one)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(5-ethenyl-5-methyl-2-tetrahydrofuranyl-6-methyl-5-hepten-3-one)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(5-Ethenyl-5-Methyl-2-Tetrahydrofuranyl)-6-Methyl-5-Hepten-3-One五味子(北五味子)WU WEI ZIChinese MagnoIiavine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004674
Npass
NPC167920
Tcmid
257587391
Sym Map
SMIT20590
Pub Chem
9837597
Tcmbank
TCMBANKIN008523
Etcm Ingredient
2-(5-Ethenyl-5-methyl-2-tetrahydrofuranyl)-6-methyl-5-hepten-3-one
Itcmdb Generated
ITX-INGREDIENT-0227499D03A9ITX-INGREDIENT-E7835E72E9BAITX-INGREDIENT-EBB7217B0DEF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.69011
Jx
2.48213
Jy
2.56276
Bic
0.85381
Cic
0.39734
Phi
4.69573
Sic
0.90278
Log D
3.264
Sc 0
17
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
3.264
Chi 0
13.052
Chi 1
7.87682
Chi 2
7.47469
In Ch I
InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14-,15-/m0/s1
Mol Wt
236.355
Pmi X
72.1945
Energy
18.13
Sc 3 C
8
Sc 3 P
27
Smiles
O1[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]([H])(C(=O)C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]
Zagreb
82
Chi 3 C
1.92984
Chi 3 P
5.56771
Chi V 0
11.4543
Chi V 1
6.35251
Chi V 2
5.45235
Kappa 1
15.0588
Kappa 2
6.25
Kappa 3
4.30178
Mol Log P
3.671600000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
71.83
Chi 3 Ch
0
Dipole X
-2.67211
Dipole Y
-0.55901
Dipole Z
-0.15389
Iac Mean
1.19554
In Ch Ikey
FJKKZNIYYVEYOL-QEJZJMRPSA-N
Is Chiral
0
Suppress
0
Tcm Name
五味子(北五味子)
Admet Bbb
0.44
Chi V 3 C
1.18454
Chi V 3 P
3.55468
Es Sum D O
11.983
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
49.0172
Jurs Rasa
0.93152
Jurs Rncg
0.3061
Jurs Rncs
2.23027
Jurs Rpcg
0.39354
Jurs Rpcs
2.2812
Jurs Rpsa
0.06847
Jurs Sasa
450.631
Jurs Tasa
419.773
Jurs Tpsa
30.8581
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
69.9503
Shadow Xz
45.7851
Shadow Yz
31.9955
Shadow Nu
2.30873
Tcm Name2
WU WEI ZI
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2899.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.73428
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
5.928
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1721
Kappa 2 Am
5.63272
Kappa 3 Am
3.80939
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.793
Es Sum Dds N
0
Es Sum Ds Ch
3.834
Es Sum Dss C
1.456
Es Sum S Ch3
8.033
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.588
Jurs Dpsa 3
31.4366
Jurs Fnsa 1
0.92228
Jurs Fnsa 2
-1.10646
Jurs Fnsa 3
-0.06568
Jurs Fpsa 1
0.07771
Jurs Fpsa 2
0.02795
Jurs Fpsa 3
0.00408
Jurs Pnsa 1
415.609
Jurs Pnsa 2
-498.602
Jurs Pnsa 3
-29.5942
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
1.84241
Jurs Wnsa 1
187.286
Jurs Wnsa 2
-224.685
Jurs Wnsa 3
-13.3361
Jurs Wpsa 1
15.7817
Jurs Wpsa 3
0.83024
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavine
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.43
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.03
Es Sum Sss Nh
0
Es Sum Ssss C
-0.241
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.264
Admet Ext Ppb
-1.72681
Drug Likeness
0.681
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
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
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
5
Organic Count
17
Rad Of Gyration
2.63926
Shadow Xyfrac
0.61025
Shadow Xzfrac
0.63791
Shadow Yzfrac
0.64444
Strain Energy
2.43
Es Count Ss Ch2
3
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
236.178
Molecular Sasa
450.898
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8727
Shadow Ylength
8.90448
Shadow Zlength
5.57564
Admet Bbb Level
1
Isomeric Smiles
C[C@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)CC=C(C)C
Molecular Savol
387.331
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.237616
Admet Solubility
-3.847
Canonical Smiles
CC(C1CCC(O1)(C)C=C)C(=O)CC=C(C)C
Minimized Energy
15.7
Molecular Weight
236.180
Molecular Volume
223.29
Molecular Weight
236.35
Num Macro Chains
0
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.919
Admet Ext Hepatotoxic
-9.78074
Admet Unknown Alog P98
0
Molecular Surface Area
290.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
11.924
Fda Maximum Daily Dose (Fdamdd)
0.343
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9332
Admet Ext Ppb Applicability#Mdpvalue
0.111745
Molecular Fractional Polar Surface Area
0.09
Admet Ext Hepatotoxic Applicability#Md
11.9981
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000357
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000163
Quantitative Estimate Of Drug Likeness（Qed）
0.539