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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19288
- Core Entity Id
- 24618
- Source Entity Count
- 1
- Preferred Name
- Fluoranthene
- Name En
- Pubchem Id
- 9154
- Smiles Canonical
- c1ccc2c(c1)-c1cccc3cccc-2c13
- Molecular Formula
- C16H10
- Molecular Weight
- 202.2560
- Inchikey
- GVEPBJHOBDJJJI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
- Cas Id
- 76774-50-0
- Ob Score
- 24.7036
- Mol Logp
- 4.4872
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3940
- Polar Surface Area
- 0.0000
- Molecular Volume
- 152.9700
- Alogp
- 3.9450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fluoranthene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fluoranthene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fluoranthene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fluoranthene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fluoranthene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fluoranthene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-(1,8-Naphthalenediyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-(1,8-Naphthylene)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-(1,8-Naphthylene)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-(1,8-Naphthylene)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzacenaphthene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzacenaphthene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzacenaphthene
Role
alias
Source
TCMBank
Preferred
No
Name
206-44-0
Role
alias
Source
HERB_v2
Preferred
No
Name
206-44-0
Role
alias
Source
TCMBank
Preferred
No
Name
206-44-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
40037_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
423947_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
45504_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
48535_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48662_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
76774-50-0
Role
alias
Source
TCMBank
Preferred
No
Name
BCR160R_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
Benzacenaphthylene
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2-(1,8-naphthalenediyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,2-(1,8-naphthalenediyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2-(1,8-naphthalenediyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,2-(1,8-naphthylene)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo(jk)fluorene
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo(jk)fluorene
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[jk]fluorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1034
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:33083
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-912-4
Role
alias
Source
TCMBank
Preferred
No
Name
F807_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
FLUORANTHENE
Role
alias
Source
TCMBank
Preferred
No
Name
Fluoranthene solution
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5486
Role
alias
Source
TCMBank
Preferred
No
Name
Idryl
Role
alias
Source
TCMBank
Preferred
No
Name
Idryl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Idryl
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090998-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090998-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 6803
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 6803
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 6803
Role
alias
Source
itcmdb_public
Preferred
No
Name
RCRA waste no. U120
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U120
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U120
Role
alias
Source
itcmdb_public
Preferred
No
Name
RCRA waste number U120
Role
alias
Source
HERB_v2
Preferred
No
Name
SB 00542
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000640231-1
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L C6566 1A PJ
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
瓜蒌Trichosanthes rosthornii1,2-(1,8-Naphthalenediyl)benzene1,2-(1,8-Naphthylene)benzene1,2-Benzacenaphthene206-44-040037_SUPELCO423947_ALDRICH45504_RIEDEL48535_SUPELCO48662_SUPELCO76774-50-0BCR160R_FLUKABenzacenaphthyleneBenzene, 1,2-(1,8-naphthalenediyl)-Benzene, 1,2-(1,8-naphthylene)-Benzo(jk)fluoreneBenzo[jk]fluoreneCCRIS 1034CHEBI:33083EINECS 205-912-4F807_ALDRICHFluoranthene solutionHSDB 5486IdrylInChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10NCGC00090998-01NCGC00090998-02NSC 6803RCRA waste no. U120RCRA waste number U120SB 00542SR-01000640231-1WLN: L C6566 1A PJ9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
76774-50-0
Hit
C0079
Herb
HBIN026602
Npass
NPC255345
Tcmid
23120
Tcmsp
MOL002681
Sym Map
SMIT04879
Tcm Id
4339
Pub Chem
9154
Tcmbank
TCMBANKIN044085
Etcm Ingredient
Fluoranthene
Itcmdb Generated
ITX-INGREDIENT-717BB5F4A188
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.625
Jx
2.31299
Jy
2.31299
Bic
0.549
Cic
1.375
Phi
1.38608
Sic
0.65625
Log D
3.945
Sc 0
16
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
3.945
Chi 0
10.5352
Chi 1
7.94949
Chi 2
7.13911
In Ch I
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
Mol Wt
202.256
Pmi X
69.8538
Cas Id
76774-50-0
Energy
69.27
Sc 3 C
6
Sc 3 P
43
Smiles
c12c(c(c(c([H])c([H])c([H])c3[H])c13)c([H])c([H])c4[H])c4c([H])c([H])c2[H]
Zagreb
94
37 Flag
37
Chi 3 C
0.8221
Chi 3 P
6.73259
Chi V 0
8.7735
Chi V 1
5.56538
Chi V 2
4.25484
C Count
16
Kappa 1
9.97229
Kappa 2
3.75
Kappa 3
1.37804
Mol Log P
4.487200000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.722
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
GVEPBJHOBDJJJI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.7035859724.70358624.704
Suppress
0
Tcm Name
瓜蒌
Admet Bbb
1.065
Chi V 3 C
0.4345
Chi V 3 P
3.4121
Es Sum D O
0
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.09829
Jurs Rncs
3.37119
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
352.387
Jurs Tasa
352.387
Jurs Tpsa
0
Num Atoms
16
Num Bonds
19
Num Rings
4
Shadow Xy
59.5506
Shadow Xz
27.7792
Shadow Yz
22.6682
Shadow Nu
2.93828
Tcm Name2
Trichosanthes rosthornii
V Adj Equ
155.115
V Adj Mag
199.421
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes rosthornii/3D/Fluoranthene.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
8.1164
Kappa 2 Am
2.7324
Kappa 3 Am
0.92662
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
21.755
Es Sum Aa Nh
0
Es Sum Aaa C
2.747
Es Sum Aas C
5.496
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
-352.387
Jurs Dpsa 3
18.6174
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.62625
Jurs Fnsa 3
-0.05284
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
352.387
Jurs Pnsa 2
-220.68
Jurs Pnsa 3
-18.6174
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
124.176
Jurs Wnsa 2
-77.7646
Jurs Wnsa 3
-6.56054
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Trichosanthes rosthornii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
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
3.945
Admet Ext Ppb
3.88912
Drug Likeness
0.394
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
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
19
Organic Count
16
Rad Of Gyration
2.41902
Shadow Xyfrac
0.71904
Shadow Xzfrac
0.81777
Shadow Yzfrac
0.80423
Strain Energy
40.44
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
202.078
Molecular Sasa
377.225
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.99054
Shadow Ylength
8.28971
Shadow Zlength
3.40013
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
0
Isomeric Smiles
C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
Molecular Savol
337.165
Molecule Weight
202.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.708447
Admet Solubility
-5.626
Canonical Smiles
C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4
Herb Alias Names
206-44-0Idryl1,2-BenzacenaphtheneBenzo(jk)fluoreneBenzo[jk]fluoreneRCRA waste number U1201,2-(1,8-Naphthylene)benzeneBenzene, 1,2-(1,8-naphthalenediyl)-NSC 6803
Minimized Energy
28.83
Molecular Weight
202.080
Molecular Volume
152.97
Molecular Weight
202.251
Num Macro Chains
0
Molecular Formula
C16H10
Molecular Formula
C16H10
Molecular Formula
C16H10
Num Rotatable Bonds
0
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
16
Num Explicit Bonds
19
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
-5.547
Admet Ext Hepatotoxic
2.02241
Admet Unknown Alog P98
0
Molecular Surface Area
188.43
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
11.0204
Fda Maximum Daily Dose (Fdamdd)
0.127
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3396
Admet Ext Ppb Applicability#Mdpvalue
0.476107
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
11.003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006138
Quantitative Estimate Of Drug Likeness（Qed）
0.394