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Herb: 6Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39567
- Core Entity Id
- 74767
- Source Entity Count
- 1
- Preferred Name
- 1-indanone
- Name En
- Pubchem Id
- 6735
- Smiles Canonical
- O=C1CCc2ccccc21
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.1620
- Inchikey
- QNXSIUBBGPHDDE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
- Isomeric Smiles
- C1CC(=O)C2=CC=CC=C21
- Cas Id
- Ob Score
- Mol Logp
- 1.8155
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- 17.0700
- Molecular Volume
- 107.7000
- Alogp
- 1.8950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Indanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Indanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-indanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-indanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Bracken Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Indone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Indone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dihydroinden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydroinden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
83-33-0
Role
alias
Source
HERB_v2
Preferred
No
Name
83-33-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
INDANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
INDANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Indan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Hydrindone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Hydrindone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Indanone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Indanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-1H-inden-1-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蕨JUEEastern Bracken Fern1-Indone1H-Inden-1-one, 2,3-dihydro-2,3-Dihydro-1H-inden-1-one2,3-dihydroinden-1-one83-33-0INDANONEIndan-1-onealpha-Hydrindonealpha-Indanone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002668HBIN003975
Npass
NPC270239
Tcmid
1101140351
Pub Chem
6735
Tcmbank
TCMBANKIN056180TCMBANKIN058575
Etcm Ingredient
1-Indanone
Itcmdb Generated
ITX-INGREDIENT-0B5C1FB7A130ITX-INGREDIENT-D5763ED2A88A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.58431
Jy
2.61845
Bic
0.69669
Cic
0.59999
Phi
1.09843
Sic
0.81938
Log D
1.895
Sc 0
10
Sc 1
11
Sc 2
15
Alog P
1.895
Chi 0
6.97469
Chi 1
4.877
Chi 2
4.26302
In Ch I
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
Mol Wt
132.162
Pmi X
27.1504
Energy
28.92
Sc 3 C
3
Sc 3 P
20
Smiles
c1([H])c([H])c2c(C(=O)C([H])([H])C2([H])[H])c([H])c1[H]
Zagreb
52
Chi 3 C
0.53845
Chi 3 P
3.69157
Chi V 0
5.63186
Chi V 1
3.48858
Chi V 2
2.58032
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.12
Mol Log P
1.8155
Sc 3 Ch
0
Alog P Mr
39.725
Chi 3 Ch
0
Dipole X
-1.3474
Dipole Y
-0.90008
Dipole Z
0.00025
Iac Mean
1.25162
In Ch Ikey
QNXSIUBBGPHDDE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蕨
Admet Bbb
0.158
Chi V 3 C
0.24639
Chi V 3 P
1.93917
Es Sum D O
11.065
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
22.5293
Jurs Rasa
0.8293
Jurs Rncg
0.50395
Jurs Rncs
23.6505
Jurs Rpcg
0.82071
Jurs Rpcs
6.54135
Jurs Rpsa
0.17069
Jurs Sasa
274.931
Jurs Tasa
228.001
Jurs Tpsa
46.93
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
40.0101
Shadow Xz
22.1067
Shadow Yz
17.9213
Shadow Nu
2.38385
Tcm Name2
JUE
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4258.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.62037
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
5.658
Kappa 2 Am
1.94138
Kappa 3 Am
0.78359
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.837
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.148
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.301
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.21
Jurs Dpsa 3
24.4321
Jurs Fnsa 1
0.80409
Jurs Fnsa 2
-0.46933
Jurs Fnsa 3
-0.08155
Jurs Fpsa 1
0.1959
Jurs Fpsa 2
0.0389
Jurs Fpsa 3
0.00731
Jurs Pnsa 1
221.07
Jurs Pnsa 2
-129.031
Jurs Pnsa 3
-22.4201
Jurs Ppsa 1
53.8603
Jurs Ppsa 3
2.01199
Jurs Wnsa 1
60.779
Jurs Wnsa 2
-35.4745
Jurs Wnsa 3
-6.16397
Jurs Wpsa 1
14.8079
Jurs Wpsa 3
0.55316
Num Pi Bonds
0
Tcm Name En
Eastern Bracken Fern
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
1.647
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
1
Num H Donors
0
Admet Alog P98
1.895
Admet Ext Ppb
2.53175
Drug Likeness
0.526
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
8
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.61595
Shadow Xyfrac
0.72543
Shadow Xzfrac
0.80216
Shadow Yzfrac
0.7746
Strain Energy
15.06
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
132.058
Molecular Sasa
297.909
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.10531
Shadow Ylength
6.80457
Shadow Zlength
3.40008
Admet Bbb Level
1
Isomeric Smiles
C1CC(=O)C2=CC=CC=C21
Molecular Savol
263.457
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.19822
Admet Solubility
-2.678
Canonical Smiles
C1CC(=O)C2=CC=CC=C21
Herb Alias Names
83-33-02,3-Dihydro-1H-inden-1-oneIndan-1-oneINDANONE2,3-dihydroinden-1-onealpha-Hydrindonealpha-Indanone1-Indone1H-Inden-1-one, 2,3-dihydro-
Minimized Energy
13.86
Molecular Weight
132.060
Molecular Volume
107.7
Molecular Weight
132.159
Num Macro Chains
0
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.015
Admet Ext Hepatotoxic
-4.73813
Admet Unknown Alog P98
0
Molecular Surface Area
132.91
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
0.145
Admet Ext Ppb Applicability#Md
8.62596
Fda Maximum Daily Dose (Fdamdd)
0.217
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.61636
Admet Ext Ppb Applicability#Mdpvalue
0.999461
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
8.73505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.197184
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.591677
Quantitative Estimate Of Drug Likeness（Qed）
0.526