Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 14Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27132
- Core Entity Id
- 33343
- Source Entity Count
- 1
- Preferred Name
- Napthalene
- Name En
- Pubchem Id
- 931
- Smiles Canonical
- C1=CC=C2C=CC=CC2=C1
- Molecular Formula
- C10H8
- Molecular Weight
- 128.1740
- Inchikey
- UFWIBTONFRDIAS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
- Isomeric Smiles
- C1=CC=C2C=CC=CC2=C1
- Cas Id
- 91-20-3
- Ob Score
- 27.5540
- Mol Logp
- 2.8398
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5110
- Polar Surface Area
- 0.0000
- Molecular Volume
- 101.1800
- Alogp
- 2.7380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Napthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Napthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Napthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Napthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
napthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛;防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIN;FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siebold Wildginger ;Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13,13-DIMETHYL-4,14-DIOXATRICYCLO[8.4.0.0(3),?]TETRADECA-1,3(8),6,9-TETRAENE-5,11-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
147141_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
16499-05-1
Role
alias
Source
TCMBank
Preferred
No
Name
184500_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,2-dimethyl-3H-pyrano[5,6-g]chromene-4,8-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 7,8-dihydro-8,8-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
40053_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48546_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48641_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydro-8,8-dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydro-8,8-dimethyl-2h,8h-benzo(1,2-b:5,4-b')dipyran-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
68412-25-9
Role
alias
Source
TCMBank
Preferred
No
Name
72931-45-4
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-DIMETHYL-7H-PYRANO[3,2-G]CHROMENE-2,6-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-Dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione #
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromen-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromene-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
84679_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
91-20-3
Role
alias
Source
HERB_v2
Preferred
No
Name
91-20-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
91-20-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L42XS
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00278
Role
alias
Source
TCMBank
Preferred
No
Name
Albocarbon
Role
alias
Source
HERB_v2
Preferred
No
Name
Albocarbon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Albocarbon
Role
alias
Source
TCMBank
Preferred
No
Name
C00829
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1838
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16482
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8H1786
Role
alias
Source
TCMBank
Preferred
No
Name
Camphor tar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphor tar
Role
alias
Source
HERB_v2
Preferred
No
Name
Camphor tar
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 587
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10167830
Role
alias
Source
TCMBank
Preferred
No
Name
Dezodorator
Role
alias
Source
TCMBank
Preferred
No
Name
Di(C5-C6)alkylnaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-049-5
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 055801
Role
alias
Source
TCMBank
Preferred
No
Name
Graveolone
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 184
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Mighty 150
Role
alias
Source
TCMBank
Preferred
No
Name
Mighty RD1
Role
alias
Source
TCMBank
Preferred
No
Name
Moth balls
Role
alias
Source
TCMBank
Preferred
No
Name
Moth balls
Role
alias
Source
HERB_v2
Preferred
No
Name
Moth balls
Role
alias
Source
itcmdb_public
Preferred
No
Name
Moth flakes
Role
alias
Source
TCMBank
Preferred
No
Name
N3145_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
N7394_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
NAPHTHALENE
Role
alias
Source
TCMBank
Preferred
No
Name
NAPHTHALENE-RING
Role
alias
Source
TCMBank
Preferred
No
Name
NAPHTHYL GROUP
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090793-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090793-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C52904
Role
alias
Source
TCMBank
Preferred
No
Name
NPY
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 37565
Role
alias
Source
TCMBank
Preferred
No
Name
Naftalen
Role
alias
Source
TCMBank
Preferred
No
Name
Naftalen [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
Naphtalene [ISO:French]
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene (molten)
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene [BSI:ISO]
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene solution
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, crude or refined
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, crude or refined [UN1334] [Flammable solid]
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, di-C5-6-alkyl derivs.
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, molten [UN2304] [Flammable solid]
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene, pure
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalene-UL-14C
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalin
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthaline
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthene
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthene
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. U165
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U165
Role
alias
Source
TCMBank
Preferred
No
Name
Tar camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tar camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Tar camphor
Role
alias
Source
TCMBank
Preferred
No
Name
UN1334
Role
alias
Source
TCMBank
Preferred
No
Name
UN2304
Role
alias
Source
TCMBank
Preferred
No
Name
WEDGVCZUPFZNDE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L66J
Role
alias
Source
TCMBank
Preferred
No
Name
White tar
Role
alias
Source
TCMBank
Preferred
No
Name
White tar
Role
alias
Source
itcmdb_public
Preferred
No
Name
White tar
Role
alias
Source
HERB_v2
Preferred
No
Name
c0333
Role
alias
Source
TCMBank
Preferred
No
Name
naphtalene
Role
alias
Source
TCMBank
Preferred
No
Name
naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
nchembio791-comp1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Naphthaleneα-naphthalene细辛;防风XI XIN;FANG FENGSiebold Wildginger ;Divaricate Saposhnikovia13,13-DIMETHYL-4,14-DIOXATRICYCLO[8.4.0.0(3),?]TETRADECA-1,3(8),6,9-TETRAENE-5,11-DIONE147141_ALDRICH16499-05-1184500_ALDRICH2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione2,2-dimethyl-3H-pyrano[5,6-g]chromene-4,8-quinone2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 7,8-dihydro-8,8-dimethyl-40053_SUPELCO48546_SUPELCO48641_SUPELCO6,7-Dihydro-8,8-dimethyl-2H,8H-benzo-(1,2b:5,4')-dipyran-2,6-dione6,7-Dihydro-8,8-dimethyl-2h,8h-benzo(1,2-b:5,4-b')dipyran-2,6-dione68412-25-972931-45-48,8-DIMETHYL-7H-PYRANO[3,2-G]CHROMENE-2,6-DIONE8,8-Dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione #8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromene-2,6-dione8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromen-2,6-dione8,8-dimethyl-7,8-dihydropyrano[3,2-g]chromene-2,6-dione84679_FLUKA91-20-3AC1L42XSAI3-00278AlbocarbonC00829CCRIS 1838CHEBI:16482CTK8H1786Camphor tarCaswell No. 587DTXSID10167830DezodoratorDi(C5-C6)alkylnaphthaleneEINECS 202-049-5EPA Pesticide Chemical Code 055801GraveoloneHSDB 184InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8InChI=1/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2HMighty 150Mighty RD1Moth ballsMoth flakesN3145_SIGMAN7394_SIGMANAPHTHALENE-RINGNAPHTHYL GROUPNCGC00090793-01NCGC00090793-02NCI-C52904NPYNSC 37565NaftalenNaftalen [Polish]Naphtalene [ISO:French]Naphthalene (molten)Naphthalene [BSI:ISO]Naphthalene solutionNaphthalene, crude or refinedNaphthalene, crude or refined [UN1334] [Flammable solid]Naphthalene, di-C5-6-alkyl derivs.Naphthalene, molten [UN2304] [Flammable solid]Naphthalene, pureNaphthalene-UL-14CNaphthalinNaphthalineNaphtheneRCRA waste no. U165RCRA waste number U165Tar camphorUN1334UN2304WEDGVCZUPFZNDE-UHFFFAOYSA-NWLN: L66JWhite tarc0333naphtalenenchembio791-comp1
Cross References
Trusted external identifiers retained for this final record.
Cas
91-20-3
Hit
C0678
Herb
HBIN036308HBIN036338
Npass
NPC100773
Tcmid
152442331624608
Tcmsp
MOL003493
Sym Map
SMIT00181SMIT02653SMIT02674SMIT25653
Tcm Id
232402431
Pub Chem
931
Tcmbank
TCMBANKIN028298TCMBANKIN056720TCMBANKIN058411
Etcm Ingredient
Naphthalene
Itcmdb Generated
ITX-INGREDIENT-B78C21461630ITX-INGREDIENT-D9B2C644201FITX-INGREDIENT-FE42FC3A38C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.52192
Jx
2.88805
Jy
2.88805
Bic
0.3763
Cic
1.8
Phi
1.17487
Sic
0.45814
Log D
2.738
Sc 0
10
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
2.738
Chi 0
6.81155
Chi 1
4.96632
Chi 2
4.08907
In Ch I
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
Mol Wt
128.1739999999999
Pmi X
22.0138
Cas Id
91-20-3
Energy
23.03
Sc 3 C
2
Sc 3 P
18
Smiles
C1=CC=C2C=CC=CC2=C1c1([H])c([H])c(c([H])c([H])c([H])c2[H])c2c([H])c1[H]
Zagreb
50
Chi 3 C
0.33333
Chi 3 P
3.46632
Chi V 0
5.6188
Chi V 1
3.4047
Chi V 2
2.34715
Kappa 1
6.69421
Kappa 2
2.93877
Kappa 3
1.38271
Mol Log P
2.839800000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
42.508
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.99107
In Ch Ikey
UFWIBTONFRDIAS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.55427.55433927.55433918
Suppress
01
Tcm Name
细辛;防风
Admet Bbb
0.692
Chi V 3 C
0.16666
Chi V 3 P
1.65868
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
0
Iac Total
17.8394
Jurs Rasa
1
Jurs Rncg
0.12306
Jurs Rncs
4.25038
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
273.408
Jurs Tasa
273.408
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
39.6713
Shadow Xz
22.2204
Shadow Yz
16.5604
Shadow Nu
2.42181
Tcm Name2
XI XIN;FANG FENG
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6138.mol2
Reference
2
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
5.48223
Kappa 2 Am
2.14305
Kappa 3 Am
0.91746
Num Hdonors
0
Num Chains
0
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
16.712
Es Sum Aa Nh
0
Es Sum Aaa C
2.62
Es Sum Aas C
0
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
-273.408
Jurs Dpsa 3
15.4925
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50039
Jurs Fnsa 3
-0.05667
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
273.408
Jurs Pnsa 2
-136.809
Jurs Pnsa 3
-15.4925
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
74.7518
Jurs Wnsa 2
-37.4045
Jurs Wnsa 3
-4.23576
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Siebold Wildginger ;Divaricate Saposhnikovia
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
2.738
Admet Ext Ppb
0.327123
Drug Likeness
0.511
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
0
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
8
Num Ring Bonds
11
Organic Count
10
Rad Of Gyration
1.62943
Shadow Xyfrac
0.76934
Shadow Xzfrac
0.79365
Shadow Yzfrac
0.77777
Strain Energy
24.32
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
128.063
Molecular Sasa
303.282
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.2344
Shadow Ylength
6.26215
Shadow Zlength
3.40009
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C=CC=CC2=C1
Molecular Savol
268.952
Molecule Weight
128.173|128.18
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.548389
Admet Solubility
-3.695
Canonical Smiles
C1=CC=C2C=CC=CC2=C1
Herb Alias Names
91-20-3NaphthalinAlbocarbonTar camphorWhite tarNaphtheneNaphthalineCamphor tarMoth balls
Minimized Energy
-1.29
Molecular Weight
128.060
Molecular Volume
101.18
Molecular Weight
128.17 g/mol128.171
Molecule Formula
C10H8|c10h8
Num Macro Chains
0
Molecular Formula
C10H8
Molecular Formula
C10H8
Molecular Formula
C10H8
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
181.0
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
-3.15
Admet Ext Hepatotoxic
1.63286
Admet Unknown Alog P98
0
Molecular Surface Area
134.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
10.9799
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7263
Admet Ext Ppb Applicability#Mdpvalue
0.497286
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
10.4639
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00527
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.029564
Quantitative Estimate Of Drug Likeness（Qed）
0.511