ITCMDBv1
IngredientID 59416

Menthone

C10H18O

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
59416
Core Entity Id
102427
Source Entity Count
1
Preferred Name
Menthone
Name En
Pubchem Id
26447
Smiles Canonical
CC(C)[C@H]1CC[C@H](C)CC1=O
Molecular Formula
C10H18O
Molecular Weight
154.2530
Inchikey
NFLGAXVYCFJBMK-BDAKNGLRSA-N
Inchi
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@H](C(=O)C1)C(C)C
Cas Id
491-07-6
Ob Score
57.8975
Mol Logp
2.6477
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5670
Polar Surface Area
17.0700
Molecular Volume
148.5100
Alogp
2.7360

Names

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

Name
()-Menthone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Isomenthone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Menthone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Menthone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-isomenthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-Menthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Iso-Menthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomenthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomenthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-Menthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-menthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-menthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Menthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Menthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Menthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Menthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Menthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-menthan-3-one; (1s,4r)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-menthan-3-one; (1s,4r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
d-menthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isomenthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
p-menthan-3-one; (1s,4r)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
漏卢/山防风;华东蓝刺头;薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUA DONG LAN CI TOU;BO HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
East China Globethistle;Wild Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-isomenthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Menthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Menthone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,5R)-2-isopropyl-5-methylcyclohexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,5R)-2-isopropyl-5-methylcyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
14073-97-3
Role
alias
Source
HERB_v2
Preferred
No
Name
14073-97-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
18309-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
18309-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
36977-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
36977-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
491-07-6
Role
alias
Source
HERB_v2
Preferred
No
Name
491-07-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomenthone
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Menthan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Menthan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
L-isomenthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-isomenthone
Role
alias
Source
HERB_v2
Preferred
No
Name
Neomenthone
Role
alias
Source
HERB_v2
Preferred
No
Name
Neomenthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Menthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Menthone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-p-menthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-menthone
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Isomenthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Isomenthone
Role
alias
Source
HERB_v2
Preferred
No
Name
l-MENTHONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-MENTHONE
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menthone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Menthone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Menthone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

()-Menthone(-)-IsomenthoneD-MenthoneL-MenthoneIso-MenthoneIsomenthoneP-menthan-3-one; (1s,4r)-form漏卢/山防风;华东蓝刺头;薄荷薄荷BO HEHUA DONG LAN CI TOU;BO HEEast China Globethistle;Wild MintWild Mint(+/-)-isomenthone(-)-Menthone(2S,5R)-2-isopropyl-5-methylcyclohexanone14073-97-318309-28-936977-92-1491-07-689-80-5L-Menthan-3-oneL-isomenthoneNeomenthonecis-Menthonecis-p-menthonedl-Isomenthonep-Menthonetrans-Menthone

Cross References

Trusted external identifiers retained for this final record.

Cas
14073-97-321060-23-13391-87-5491-07-6
Hit
C0604
Herb
HBIN024333HBIN030933HBIN030934HBIN033440HBIN034750HBIN040313
Npass
NPC135077NPC234846NPC45270NPC71092
Tcmid
1153013769249132509734253
Tcmsp
MOL000715MOL002375MOL011872
Sym Map
SMIT01508SMIT02343SMIT02412SMIT02639SMIT03256SMIT04630SMIT12716SMIT24698
Tcm Id
1549213662330723308276033934751
Pub Chem
2644744315964324696986
Tcmbank
TCMBANKIN000990TCMBANKIN022967TCMBANKIN051337TCMBANKIN053566TCMBANKIN060450
Etcm Ingredient
Menthoneisomenthone
Itcmdb Generated
ITX-INGREDIENT-6D6A269411D5ITX-INGREDIENT-7392D66F71C9ITX-INGREDIENT-76156910A18DITX-INGREDIENT-C5F9D15C7B69ITX-INGREDIENT-CC331AB34E42ITX-INGREDIENT-E0AB6B9A60EF

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.84535
Jx
2.47803
Jy
2.51736
Bic
0.79369
Cic
0.61408
Phi
2.69091
Sic
0.82249
Log D
2.736
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.736
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.803374.80338
In Ch I
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
Mol Wt
154.253
Pmi X
33.127633.128333.1296
Cas Id
491-07-6
Energy
2.634.474.54
Sc 3 C
4
Sc 3 P
17
Smiles
C1(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]C1([H])([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H]CC1CCC(C(=O)C1)C(C)C[C@@]1([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.76161
Chi V 1
4.63648
Chi V 2
4.20346
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.647700000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
46.52
Chi 3 Ch
0
Dipole X
0.035780.444470.48039
Dipole Y
-0.29819-0.534090.23592
Dipole Z
0.24150.24160.24161
Iac Mean
1.12425
In Ch Ikey
NFLGAXVYCFJBMK-BDAKNGLRSA-NNFLGAXVYCFJBMK-IUCAKERBSA-N
Is Chiral
0
Ob Score
57.89752557.8975251457.89861.19161.19134511
Suppress
01
Tcm Name
漏卢/山防风;华东蓝刺头;薄荷荆芥薄荷
Admet Bbb
0.418
Chi V 3 C
0.82319
Chi V 3 P
2.73841
Es Sum D O
11.446
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.888950.889540.89117
Jurs Rncg
0.45851
Jurs Rncs
15.917516.212316.3105
Jurs Rpcg
0.82484
Jurs Rpcs
3.984434.382874.58209
Jurs Rpsa
0.108820.110450.11104
Jurs Sasa
318.992320.118320.332
Jurs Tasa
284.276284.759
Jurs Tpsa
34.715435.358235.5725
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.95547.955247.9565
Shadow Xz
31.715231.75231.7918
Shadow Yz
21.008721.009621.0102
Shadow Nu
2.471252.471392.47144
Tcm Name2
BO HEHUA DONG LAN CI TOU;BO HE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/荆芥/structure/menthone.mol2/TCM_database/2003_3d_all/4460.mol2/TCM_database/2003_3d_all/5311.mol2
Reference
2, 658, 660, 55012660
Chi V 3 Ch
0
Dipole Mag
0.587180.58720.58727
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
8.76372
Kappa 2 Am
3.37757
Kappa 3 Am
2.04713
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
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.498
Es Sum S Ch3
6.477
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-237.356-239.662-239.931
Jurs Dpsa 3
25.286625.43525.5524
Jurs Fnsa 1
0.872040.874080.87475
Jurs Fnsa 2
-0.56932-0.57066-0.57109
Jurs Fnsa 3
-0.07565-0.07617-0.07627
Jurs Fpsa 1
0.125240.125910.12795
Jurs Fpsa 2
0.020650.020760.02109
Jurs Fpsa 3
0.003280.003490.00362
Jurs Pnsa 1
278.174279.997280.024
Jurs Pnsa 2
-181.608-182.798-182.816
Jurs Pnsa 3
-24.1306-24.3828-24.4314
Jurs Ppsa 1
40.093440.334940.8179
Jurs Ppsa 3
1.052151.120991.156
Jurs Wnsa 1
88.735189.640789.692
Jurs Wnsa 2
-57.9313-58.5226-58.556
Jurs Wnsa 3
-7.69746-7.80537-7.82617
Jurs Wpsa 1
12.834612.920513.0206
Jurs Wpsa 3
0.336810.359090.36875
Num Pi Bonds
0
Tcm Name En
East China Globethistle;Wild Mint Schizonepeta tenuifoliaWild Mint
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
17.3
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
3.189
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.554
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.736
Admet Ext Ppb
-1.50463
Drug Likeness
0.567
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.506311.506331.50637
Shadow Xyfrac
0.67731
Shadow Xzfrac
0.760970.76190.76283
Shadow Yzfrac
0.73333
Strain Energy
1.331.381.88
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
154.136
Molecular Sasa
343.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.148610.148710.1488
Shadow Ylength
6.976496.97664
Shadow Zlength
4.106384.106484.10668
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@H](C(=O)C1)C(C)CC[C@H]1CC[C@H](C(=O)C1)C(C)C
Molecular Savol
293.484
Molecule Weight
154.251154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.14748
Admet Solubility
-3.296
Canonical Smiles
CC1CCC(C(=O)C1)C(C)C
Herb Alias Names
(-)-isomenthone18309-28-9L-isomenthonedl-Isomenthonecis-Menthone(+/-)-isomenthone491-07-636977-92-1cis-p-menthone
Minimized Energy
0.753.093.21
Molecular Weight
154.140
Molecular Volume
148.51151.6153.66
Molecular Weight
154.249154.25154.25 g/mol
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2412.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.318
Admet Ext Hepatotoxic
-7.04572
Admet Unknown Alog P98
0
Molecular Surface Area
187.31
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
7.25934
Fda Maximum Daily Dose (Fdamdd)
0.0710.075
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.39222
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.091
Admet Ext Hepatotoxic Applicability#Md
7.14479
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.25876
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.991934
Quantitative Estimate Of Drug Likeness（Qed）
0.567