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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26311
- Core Entity Id
- 32436
- Source Entity Count
- 1
- Preferred Name
- Methyl naphthalene
- Name En
- Pubchem Id
- 7002
- Smiles Canonical
- CC1=CC=CC2=CC=CC=C12
- Molecular Formula
- C11H10
- Molecular Weight
- 142.2010
- Inchikey
- QPUYECUOLPXSFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
- Isomeric Smiles
- CC1=CC=CC2=CC=CC=C12
- Cas Id
- 78900-94-4
- Ob Score
- 39.0110
- Mol Logp
- 3.1482
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- 0.0000
- Molecular Volume
- 117.6400
- Alogp
- 3.2240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-METHYLNAPHTHALENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-METHYLNAPHTHALENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylnapththalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylnapththalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1321-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1321-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
90-12-0
Role
alias
Source
HERB_v2
Preferred
No
Name
90-12-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLNAPHTHALENE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLNAPHTHALENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylnaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methylnaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-methyl naphthalenes
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-methyl naphthalenes
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
狭叶香蒲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA YE XIANG PU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrowleaf Cattail Pollen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-METHYLNAPHTHALENE1-Methylnapththalene1321-94-490-12-0METHYLNAPHTHALENENaphthalene, 1-methyl-Naphthalene, methyl-alpha-Methylnaphthalenealpha-methyl naphthalenes1-Methyl Naphthalene狭叶香蒲XIA YE XIANG PUNarrowleaf Cattail Pollen
Cross References
Trusted external identifiers retained for this final record.
Cas
78900-94-4
Herb
HBIN002809HBIN035317
Npass
NPC139416
Tcmid
146033166634880
Tcmsp
MOL004582
Sym Map
SMIT06472SMIT19374
Tcm Id
2681
Pub Chem
7002
Tcmbank
TCMBANKIN059924TCMBANKIN054805
Etcm Ingredient
1-Methyl naphthalene
Itcmdb Generated
ITX-INGREDIENT-057790E7D0EFITX-INGREDIENT-86741E0F95EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5949
Jx
2.91316
Jy
2.91316
Bic
0.62841
Cic
0.86452
Phi
1.3916
Sic
0.75009
Log D
3.224
Sc 0
11
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
3.224
Chi 0
7.68179
Chi 1
5.37701
Chi 2
4.61657
In Ch I
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Mol Wt
142.201
Pmi X
35.744
Cas Id
78900-94-4
Energy
22.63
Sc 3 C
3
Sc 3 P
21
Smiles
CC1=CC=CC2=CC=CC=C12
Zagreb
56
Chi 3 C
0.53845
Chi 3 P
3.93315
Chi V 0
6.54145
Chi V 1
3.82136
Chi V 2
2.79604
Kappa 1
7.63888
Kappa 2
3.16406
Kappa 3
1.45124
Mol Log P
3.148220000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.549
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.99836
In Ch Ikey
QPUYECUOLPXSFR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.01139.01126239.01126202
Suppress
0
Tcm Name
狭叶香蒲
Admet Bbb
0.842
Chi V 3 C
0.29983
Chi V 3 P
2.00763
Es Sum D O
0
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
20.9656
Jurs Rasa
1
Jurs Rncg
0.11803
Jurs Rncs
4.0481
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
294.42
Jurs Tasa
294.42
Jurs Tpsa
0
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
44.5688
Shadow Xz
22.8137
Shadow Yz
20.4903
Shadow Nu
2.47955
Tcm Name2
XIA YE XIANG PU
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5775.mol2
Reference
1402
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
6.41272
Kappa 2 Am
2.38707
Kappa 3 Am
1.00632
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
0
Es Count T N
0
Es Sum Aa Ch
14.825
Es Sum Aa Nh
0
Es Sum Aaa C
2.683
Es Sum Aas C
1.35
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
2.141
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.42
Jurs Dpsa 3
15.5447
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.52171
Jurs Fnsa 3
-0.0528
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
294.42
Jurs Pnsa 2
-153.602
Jurs Pnsa 3
-15.5447
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
86.6834
Jurs Wnsa 2
-45.2236
Jurs Wnsa 3
-4.57669
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Narrowleaf Cattail Pollen
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
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
0
Num H Donors
0
Admet Alog P98
3.224
Admet Ext Ppb
2.88315
Drug Likeness
0.53
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
0
Es Count Dss C
0
Es Count S Ch3
1
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
11
Organic Count
11
Rad Of Gyration
1.69231
Shadow Xyfrac
0.69767
Shadow Xzfrac
0.79586
Shadow Yzfrac
0.79532
Strain Energy
24.35
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
142.078
Molecular Sasa
322.778
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.43072
Shadow Ylength
7.57727
Shadow Zlength
3.40009
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=CC2=CC=CC=C12
Molecular Savol
284.865
Molecule Weight
142.21
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.392433
Admet Solubility
-4.246
Canonical Smiles
CC1=CC=CC2=CC=CC=C12
Herb Alias Names
1-METHYLNAPHTHALENE90-12-0METHYLNAPHTHALENEalpha-Methylnaphthalene1321-94-4Naphthalene, methyl-Naphthalene, 1-methyl-1-methyl-naphthalene1-Methylnapththalenealpha-methyl naphthalenes
Minimized Energy
-1.72
Molecular Weight
142.080
Molecular Volume
117.64
Molecular Weight
142.2 g/mol
Num Macro Chains
0
Molecular Formula
C11H10
Molecular Formula
C11H10
Molecular Formula
C11H10
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
11
Num Explicit Bonds
12
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
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.716
Admet Ext Hepatotoxic
0.1394
Admet Unknown Alog P98
0
Molecular Surface Area
155.67
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
9.20215
Fda Maximum Daily Dose (Fdamdd)
0.129
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8748
Admet Ext Ppb Applicability#Mdpvalue
0.992429
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.36431
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027853
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.28571
Quantitative Estimate Of Drug Likeness（Qed）
0.530