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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12476
- Core Entity Id
- 17036
- Source Entity Count
- 1
- Preferred Name
- Beta-naphthaldehyde
- Name En
- Pubchem Id
- 6201
- Smiles Canonical
- O=Cc1ccc2ccccc2c1
- Molecular Formula
- C11H8O
- Molecular Weight
- 156.1840
- Inchikey
- PJKVFARRVXDXAD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
- Isomeric Smiles
- C1=CC=C2C=C(C=CC2=C1)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.6523
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5800
- Polar Surface Area
- 17.0700
- Molecular Volume
- 118.3300
- Alogp
- 2.4970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-naphthaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-naphthaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Naphthaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Naphthaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌木屑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU MU XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CeyIon Persimmon Sawdust
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Naphthaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Naphthaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Formylnaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Formylnaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthalenecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthalenecarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
66-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
66-99-9
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Formylnaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Formylnaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Naphthylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Naphthylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
naphthalene-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
naphthalene-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-naphthaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌木屑WU MU XIECeyIon Persimmon Sawdust.beta.-Naphthaldehyde2-Formylnaphthalene2-Naphthaldehyde2-Naphthalenecarboxaldehyde66-99-9beta-Formylnaphthalenebeta-Naphthylaldehydenaphthalene-2-carbaldehydeβ-naphthaldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018200
Npass
NPC103346
Tcmid
1524325442
Pub Chem
6201
Tcmbank
TCMBANKIN043459
Etcm Ingredient
beta-Naphthaldehyde
Itcmdb Generated
ITX-INGREDIENT-000FC9663A9B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.73311
Jy
2.75684
Bic
0.6663
Cic
0.72957
Phi
1.63079
Sic
0.79649
Log D
2.497
Sc 0
12
Sc 1
13
Sc 2
17
Alog P
2.497
Chi 0
8.3889
Chi 1
5.89817
Chi 2
4.89194
In Ch I
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
Mol Wt
156.184
Pmi X
24.2574
Energy
23.63
Sc 3 C
3
Sc 3 P
22
Smiles
[H]C(=O)c1c([H])c(c([H])c([H])c([H])c2[H])c2c([H])c1[H]
Zagreb
60
Chi 3 C
0.53745
Chi 3 P
4.22563
Chi V 0
6.52705
Chi V 1
3.83976
Chi V 2
2.72443
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.8595
Mol Log P
2.6523
Sc 3 Ch
0
Alog P Mr
49.099
Chi 3 Ch
0
Dipole X
1.41541
Dipole Y
-2.37587
Dipole Z
-0.00045
Iac Mean
1.21924
In Ch Ikey
PJKVFARRVXDXAD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
乌木屑
Admet Bbb
0.344
Chi V 3 C
0.26289
Chi V 3 P
1.9096
Es Sum D O
10.45
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
24.3848
Jurs Rasa
0.85359
Jurs Rncg
0.41691
Jurs Rncs
19.1193
Jurs Rpcg
0.90952
Jurs Rpcs
32.7315
Jurs Rpsa
0.1464
Jurs Sasa
313.228
Jurs Tasa
267.37
Jurs Tpsa
45.8586
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
47.2788
Shadow Xz
29.1388
Shadow Yz
17.4585
Shadow Nu
3.09866
Tcm Name2
WU MU XIE
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/6137.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.76552
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
7.04266
Kappa 2 Am
2.7787
Kappa 3 Am
1.24433
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.669
Es Sum Aa Nh
0
Es Sum Aaa C
2.282
Es Sum Aas C
0.73
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.867
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
-230.626
Jurs Dpsa 3
31.174
Jurs Fnsa 1
0.86814
Jurs Fnsa 2
-0.62024
Jurs Fnsa 3
-0.08209
Jurs Fpsa 1
0.13185
Jurs Fpsa 2
0.02168
Jurs Fpsa 3
0.01743
Jurs Pnsa 1
271.927
Jurs Pnsa 2
-194.274
Jurs Pnsa 3
-25.712
Jurs Ppsa 1
41.301
Jurs Ppsa 3
5.46208
Jurs Wnsa 1
85.1752
Jurs Wnsa 2
-60.852
Jurs Wnsa 3
-8.05371
Jurs Wpsa 1
12.9366
Jurs Wpsa 3
1.71087
Num Pi Bonds
0
Tcm Name En
CeyIon Persimmon Sawdust
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
0
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
2.497
Admet Ext Ppb
0.192354
Drug Likeness
0.58
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
2.15662
Shadow Xyfrac
0.68267
Shadow Xzfrac
0.81341
Shadow Yzfrac
0.78114
Strain Energy
25.28
Es Count Ss Ch2
0
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
156.058
Molecular Sasa
330.908
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5358
Shadow Ylength
6.57331
Shadow Zlength
3.4001
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C=C(C=CC2=C1)C=O
Molecular Savol
295.83
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.59712
Admet Solubility
-3.532
Canonical Smiles
C1=CC=C2C=C(C=CC2=C1)C=O
Herb Alias Names
2-Naphthaldehyde66-99-92-Naphthalenecarboxaldehydenaphthalene-2-carbaldehyde2-Formylnaphthalenebeta-Formylnaphthalenebeta-Naphthylaldehyde.beta.-Naphthaldehyde.beta.-Formylnaphthalene
Minimized Energy
-1.65
Molecular Weight
156.060
Molecular Volume
118.33
Molecular Weight
156.181
Num Macro Chains
0
Molecular Formula
C11H8O
Molecular Formula
C11H8O
Molecular Formula
C11H8O
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
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
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.354
Admet Ext Hepatotoxic
-3.67057
Admet Unknown Alog P98
0
Molecular Surface Area
159.59
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
0.131
Admet Ext Ppb Applicability#Md
11.2126
Fda Maximum Daily Dose (Fdamdd)
0.220
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7046
Admet Ext Ppb Applicability#Mdpvalue
0.378227
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
10.1065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.037719
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.071132
Quantitative Estimate Of Drug Likeness（Qed）
0.580