ITCMDBv1
IngredientID 25610

Mansonone c

C15H16O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25610
Core Entity Id
31662
Source Entity Count
1
Preferred Name
Mansonone c
Name En
Pubchem Id
21742
Smiles Canonical
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C
Molecular Formula
C15H16O2
Molecular Weight
228.2910
Inchikey
GREWJSSEUGRGIT-UHFFFAOYSA-N
Inchi
InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3
Isomeric Smiles
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C
Cas Id
Ob Score
Mol Logp
3.2871
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.6910
Polar Surface Area
34.1400
Molecular Volume
197.5600
Alogp
3.8740

Names

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

Name
Mansonone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mansonone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mansonone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mansonone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Naphthalenedione, 3,8-dimethyl-5-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Naphthalenedione, 3,8-dimethyl-5-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Naphthoquinone, 5-isopropyl-3,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Naphthoquinone, 5-isopropyl-3,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dimethyl-5-isopropyl-1,2-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Dimethyl-5-isopropyl-1,2-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5574-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5574-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6689
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6689
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508283
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508283
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80204286
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80204286
Role
alias
Source
itcmdb_public
Preferred
No
Name
山榆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wych Elm
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2-Naphthalenedione, 3,8-dimethyl-5-(1-methylethyl)-1,2-Naphthoquinone, 5-isopropyl-3,8-dimethyl-3,8-Dimethyl-5-isopropyl-1,2-naphthalenedione3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione5574-34-5CHEBI:6689CHEMBL508283DTXSID80204286山榆SHAN YUWych Elm

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034429
Npass
NPC133461
Tcmid
13506
Pub Chem
21742
Tcmbank
TCMBANKIN029307TCMBANKIN054809
Etcm Ingredient
Mansonone C
Itcmdb Generated
ITX-INGREDIENT-3CDCB72769C6ITX-INGREDIENT-05FBD92FB249

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.49922
Jx
2.76597
Jy
2.81057
Bic
0.76319
Cic
0.58823
Phi
2.73739
Sic
0.85608
Log D
3.874
Sc 0
17
Sc 1
18
Sc 2
27
Alog P
3.874
Chi 0
12.7401
Chi 1
7.93042
Chi 2
7.63492
In Ch I
InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3
Mol Wt
228.2909999999999
Pmi X
111.988
Energy
27.14
Sc 3 C
8
Sc 3 P
37
Smiles
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C
Zagreb
90
Chi 3 C
1.57291
Chi 3 P
6.49102
Chi V 0
10.6259
Chi V 1
5.83965
Chi V 2
4.90066
Kappa 1
13.4321
Kappa 2
4.93827
Kappa 3
2.29072
Mol Log P
3.287120000000002
Sc 3 Ch
0
Alog P Mr
69.754
Chi 3 Ch
0
Dipole X
-1.62193
Dipole Y
-2.64502
Dipole Z
0.12524
Iac Mean
1.26853
In Ch Ikey
GREWJSSEUGRGIT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
山榆
Admet Bbb
0.496
Chi V 3 C
0.89741
Chi V 3 P
3.26187
Es Sum D O
23.735
Es Sum T N
0
E Adj Equ
210.607
E Adj Mag
310.764
Hba Count
2
Hbd Count
0
Iac Total
41.8616
Jurs Rasa
0.79376
Jurs Rncg
0.27604
Jurs Rncs
10.4705
Jurs Rpcg
0.46716
Jurs Rpcs
3.83629
Jurs Rpsa
0.20623
Jurs Sasa
402.257
Jurs Tasa
319.298
Jurs Tpsa
82.9598
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
69.2583
Shadow Xz
34.5144
Shadow Yz
30.9583
Shadow Nu
2.63849
Tcm Name2
SHAN YU
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5192.mol2
Reference
6, 658, 660, 2069
Chi V 3 Ch
0
Dipole Mag
3.10522
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
11.7757
Kappa 2 Am
3.95183
Kappa 3 Am
1.73618
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.971
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.533
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.848
Es Sum Dss C
-0.198
Es Sum S Ch3
7.766
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.639
Jurs Dpsa 3
37.5812
Jurs Fnsa 1
0.93335
Jurs Fnsa 2
-0.96438
Jurs Fnsa 3
-0.08402
Jurs Fpsa 1
0.06664
Jurs Fpsa 2
0.03331
Jurs Fpsa 3
0.0094
Jurs Pnsa 1
375.448
Jurs Pnsa 2
-387.928
Jurs Pnsa 3
-33.7966
Jurs Ppsa 1
26.8094
Jurs Ppsa 3
3.78459
Jurs Wnsa 1
151.027
Jurs Wnsa 2
-156.047
Jurs Wnsa 3
-13.5949
Jurs Wpsa 1
10.7843
Jurs Wpsa 3
1.52238
Num Pi Bonds
0
Tcm Name En
Wych Elm
Admet Psa 2 D
34.601
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.341
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.874
Admet Ext Ppb
2.66509
Drug Likeness
0.691
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
16
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.18546
Shadow Xyfrac
0.61437
Shadow Xzfrac
0.7185
Shadow Yzfrac
0.72459
Strain Energy
26.92
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
228.115
Molecular Sasa
412.925
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2581
Shadow Ylength
10.0131
Shadow Zlength
4.26686
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C
Molecular Savol
362.59
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83018
Admet Solubility
-4.993
Canonical Smiles
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)C2=O)C
Herb Alias Names
5574-34-51,2-Naphthalenedione, 3,8-dimethyl-5-(1-methylethyl)-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dioneCHEBI:6689CHEMBL508283DTXSID802042861,2-Naphthoquinone, 5-isopropyl-3,8-dimethyl-5-isopropyl-3,8-dimethyl-naphthalene-1,2-dione3,8-Dimethyl-5-isopropyl-1,2-naphthalenedione
Minimized Energy
0.22
Molecular Weight
228.120
Molecular Volume
197.56
Molecular Weight
228.29 g/mol
Num Macro Chains
0
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.296
Admet Ext Hepatotoxic
-1.37029
Admet Unknown Alog P98
0
Molecular Surface Area
253.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
9.5369
Fda Maximum Daily Dose (Fdamdd)
0.924
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4198
Admet Ext Ppb Applicability#Mdpvalue
0.974591
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
9.68319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001167
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.168951
Quantitative Estimate Of Drug Likeness（Qed）
0.678