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Herb: 3Ingredient: 1Target: 9Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9383
- Core Entity Id
- 13596
- Source Entity Count
- 1
- Preferred Name
- Acenaphthene
- Name En
- Pubchem Id
- 6734
- Smiles Canonical
- C1CC2=CC=CC3=C2C1=CC=C3
- Molecular Formula
- C12H10
- Molecular Weight
- 154.2120
- Inchikey
- CWRYPZZKDGJXCA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
- Isomeric Smiles
- C1CC2=CC=CC3=C2C1=CC=C3
- Cas Id
- 83-32-9
- Ob Score
- 46.5070
- Mol Logp
- 2.9384
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5470
- Polar Surface Area
- 0.0000
- Molecular Volume
- 125.1900
- Alogp
- 3.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acenaphthene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acenaphthene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acenaphthene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acenaphthene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acenaphthene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acenaphthene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dihydroacenaphthylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dihydroacenaphthylene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydroacenaphthylene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroacenaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroacenaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroacenaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Ethylenenaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Ethylenenaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Ethylenenaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
215376_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
40001_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48500U_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48643_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
83-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
83-32-9
Role
alias
Source
TCMBank
Preferred
No
Name
83-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A104_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00128
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017522
Role
alias
Source
TCMBank
Preferred
No
Name
Acenaphthene solution
Role
alias
Source
TCMBank
Preferred
No
Name
Acenaphthylene
Role
alias
Source
TCMBank
Preferred
No
Name
Acenaphthylene, 1,2-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acenaphthylene, 1,2-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Acenaphthylene, 1,2-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5951
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:22154
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-469-6
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylenenaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylenenaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylenenaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 2659
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163966-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7657
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthyleneethylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthyleneethylene
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthyleneethylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5186536
Role
alias
Source
TCMBank
Preferred
No
Name
acenapthene
Role
alias
Source
HERB_v2
Preferred
No
Name
acenapthene
Role
alias
Source
itcmdb_public
Preferred
No
Name
peri-Ethylenenaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
peri-Ethylenenaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
peri-Ethylenenaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dihydroacenaphthylene1,8-Dihydroacenaphthalene1,8-Ethylenenaphthalene215376_ALDRICH40001_SUPELCO48500U_SUPELCO48643_SUPELCO83-32-9A104_ALDRICHAI3-00128AIDS017522Acenaphthene solutionAcenaphthyleneAcenaphthylene, 1,2-dihydro-CCRIS 5951CHEBI:22154EINECS 201-469-6EthylenenaphthaleneHSDB 2659InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8HNCGC00163966-01NSC7657NaphthyleneethyleneST5186536acenaptheneperi-Ethylenenaphthalene
Cross References
Trusted external identifiers retained for this final record.
Cas
83-32-9
Herb
HBIN014366
Npass
NPC1901
Tcmsp
MOL004794
Sym Map
SMIT06648
Pub Chem
6734
Tcmbank
TCMBANKIN045484
Etcm Ingredient
Acenaphthene
Itcmdb Generated
ITX-INGREDIENT-305081D59A88
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75162
Jx
2.5804
Jy
2.5804
Bic
0.64209
Cic
0.83333
Phi
1.0921
Sic
0.76754
Log D
3.339
Sc 0
12
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
3.339
Chi 0
7.96625
Chi 1
5.94949
Chi 2
5.29674
In Ch I
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
Mol Wt
154.212
Pmi X
49.0582
Cas Id
83-32-9
Energy
39.56
Sc 3 C
4
Sc 3 P
29
Smiles
C1CC2=CC=CC3=C2C1=CC=C3
Zagreb
68
37 Flag
37
Chi 3 C
0.61111
Chi 3 P
4.8409
Chi V 0
6.87831
Chi V 1
4.44513
Chi V 2
3.43238
C Count
12
Kappa 1
7.40816
Kappa 2
2.75
Kappa 3
1.07015
Mol Log P
2.938400000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
50.788
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.99403
In Ch Ikey
CWRYPZZKDGJXCA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.50746.50717946.5071793
Suppress
0
Admet Bbb
0.878
Chi V 3 C
0.34995
Chi V 3 P
2.74096
Es Sum D O
0
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
0
Hbd Count
0
Iac Total
21.8687
Jurs Rasa
1
Jurs Rncg
0.12189
Jurs Rncs
4.23933
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
297.802
Jurs Tasa
297.802
Jurs Tpsa
0
Num Atoms
12
Num Bonds
14
Num Rings
3
Shadow Xy
46.2807
Shadow Xz
22.736
Shadow Yz
21.0076
Shadow Nu
2.44536
V Adj Equ
102.337
V Adj Mag
134.606
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/acenaphthene.mol2
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
6.24194
Kappa 2 Am
2.09955
Kappa 3 Am
0.75957
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
13.22
Es Sum Aa Nh
0
Es Sum Aaa C
2.919
Es Sum Aas C
3.061
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
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
-297.802
Jurs Dpsa 3
13.8983
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50296
Jurs Fnsa 3
-0.04667
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
297.802
Jurs Pnsa 2
-149.781
Jurs Pnsa 3
-13.8983
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
88.6859
Jurs Wnsa 2
-44.6051
Jurs Wnsa 3
-4.13894
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
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
2.465
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
0
Num H Donors
0
Admet Alog P98
3.339
Admet Ext Ppb
3.3763
Drug Likeness
0.547
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
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
0
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
0
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
14
Organic Count
12
Rad Of Gyration
1.71098
Shadow Xyfrac
0.71071
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.78888
Strain Energy
24.44
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
154.078
Molecular Sasa
328.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.31454
Shadow Ylength
7.83189
Shadow Zlength
3.40012
Admet Bbb Level
0
Isomeric Smiles
C1CC2=CC=CC3=C2C1=CC=C3
Molecular Savol
290.021
Molecule Weight
154.22
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.656307
Admet Solubility
-4.632
Canonical Smiles
C1CC2=CC=CC3=C2C1=CC=C3
Herb Alias Names
83-32-91,2-Dihydroacenaphthylene1,8-Ethylenenaphthaleneperi-EthylenenaphthaleneNaphthyleneethyleneAcenaphthylene, 1,2-dihydro-Ethylenenaphthalene1,8-Dihydroacenaphthaleneacenapthene
Minimized Energy
15.12
Molecular Weight
154.080
Molecular Volume
125.19
Molecular Weight
154.21
Num Macro Chains
0
Molecular Formula
C12H10
Molecular Formula
C12H10
Molecular Formula
C12H10
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-4.151
Admet Ext Hepatotoxic
-0.596329
Admet Unknown Alog P98
0
Molecular Surface Area
150.7
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.00238
Fda Maximum Daily Dose (Fdamdd)
0.571
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7641
Admet Ext Ppb Applicability#Mdpvalue
0.996708
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.75421
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.582029
Quantitative Estimate Of Drug Likeness（Qed）
0.547