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
- 29488
- Core Entity Id
- 35961
- Source Entity Count
- 1
- Preferred Name
- Pey
- Name En
- Pubchem Id
- 995
- Smiles Canonical
- C1=CC=C2C(=C1)C=CC3=CC=CC=C32
- Molecular Formula
- C14H10
- Molecular Weight
- 178.2340
- Inchikey
- YNPNZTXNASCQKK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
- Isomeric Smiles
- C1=CC=C2C(=C1)C=CC3=CC=CC=C32
- Cas Id
- 31055
- Ob Score
- 25.6969
- Mol Logp
- 3.9930
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4560
- Polar Surface Area
- 0.0000
- Molecular Volume
- 137.1900
- Alogp
- 3.6460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pey
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Picriside B_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PEY
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pey
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pey
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pey
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picriside B_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picriside b_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picriside b_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picriside B_qt
Role
preferred
Source
TCMBank
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-BROMO-6-FLUORO-3,4-DIHYDRO-PHENANTHRENE
Role
alias
Source
TCMBank
Preferred
No
Name
260878_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
40079_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48569_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
48661_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
77470_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
85-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
85-01-8
Role
alias
Source
TCMBank
Preferred
No
Name
85-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dehydrophenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00790
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017523
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015963696
Role
alias
Source
TCMBank
Preferred
No
Name
C11422
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1233
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1233
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1233
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28851
Role
alias
Source
TCMBank
Preferred
No
Name
CTK7C1431
Role
alias
Source
TCMBank
Preferred
No
Name
Coal tar pitch volatiles: phenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-581-5
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2166
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 2166
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2166
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091177-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091177-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 26256
Role
alias
Source
TCMBank
Preferred
No
Name
P11409_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
P11425_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
PHENANTHRENE
Role
alias
Source
HERB_v2
Preferred
No
Name
PHENANTHRENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHENANTHRENE-RING
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthracene
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthracene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthracene
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthren
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthren
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthren
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthren [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthrene solution
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthrene, pure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthrene, pure
Role
alias
Source
TCMBank
Preferred
No
Name
Phenanthrene, pure
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenanthrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenanthrin
Role
alias
Source
TCMBank
Preferred
No
Name
Phenantrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenantrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ravatite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ravatite
Role
alias
Source
HERB_v2
Preferred
No
Name
Ravatite
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L B666J
Role
alias
Source
TCMBank
Preferred
No
Name
c0431
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.
Picriside B_QtPhenanthrene瓜蒌Trichosanthes rosthornii1-BROMO-6-FLUORO-3,4-DIHYDRO-PHENANTHRENE260878_ALDRICH40079_SUPELCO48569_SUPELCO48661_SUPELCO77470_FLUKA85-01-89,10-DehydrophenanthreneAI3-00790AIDS017523AKOS015963696C11422CCRIS 1233CHEBI:28851CTK7C1431Coal tar pitch volatiles: phenanthreneEINECS 201-581-5HSDB 2166InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10NCGC00091177-01NCGC00091177-02NSC 26256P11409_ALDRICHP11425_ALDRICHPHENANTHRENE-RINGPhenanthracenePhenanthrenPhenanthren [German]Phenanthrene solutionPhenanthrene, purePhenanthrinPhenantrinRavatiteWLN: L B666Jc04319.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
85-01-8
Hit
C0298
Herb
HBIN039386HBIN039455HBIN039881
Npass
NPC287505NPC96835
Tcmid
23852
Tcmsp
MOL003484MOL010841
Sym Map
SMIT01913SMIT05545SMIT11822
Tcm Id
1820
Pub Chem
995
Tcmbank
TCMBANKIN021750TCMBANKIN032706TCMBANKIN058397
Etcm Ingredient
Phenanthrene
Itcmdb Generated
ITX-INGREDIENT-0EFB6D9974D2ITX-INGREDIENT-18DAF1E3AD86ITX-INGREDIENT-95B78E0249C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.84237
Jx
2.61031
Jy
2.61031
Bic
0.40182
Cic
1.96498
Phi
1.53866
Sic
0.48389
Log D
3.646
Sc 0
14
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
3.646
Chi 0
9.38046
Chi 1
6.94949
Chi 2
5.99413
In Ch I
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
Mol Wt
178.234
Pmi X
44.413
Cas Id
31055
Energy
32.29
Sc 3 C
4
Sc 3 P
31
Smiles
C1=CC=C2C(=C1)C=CC3=CC=CC=C32c1([H])c([H])c(c(c([H])c([H])c([H])c2[H])c2c([H])c3[H])c3c([H])c1[H]
Zagreb
76
37 Flag
37
Chi 3 C
0.60549
Chi 3 P
5.39393
Chi V 0
7.7735
Chi V 1
4.81538
Chi V 2
3.50783
C Count
14
Kappa 1
9.24218
Kappa 2
3.86776
Kappa 3
1.64828
Mol Log P
3.993000000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.958
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.97986
In Ch Ikey
YNPNZTXNASCQKK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.6968565425.69685725.69770.675680770.67568170.676
Suppress
0
Tcm Name
瓜蒌
Admet Bbb
0.973
Chi V 3 C
0.311
Chi V 3 P
2.6542
Es Sum D O
0
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
0
Hbd Count
0
Iac Total
23.5168
Jurs Rasa
1
Jurs Rncg
0.09833
Jurs Rncs
3.37262
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
331.374
Jurs Tasa
331.374
Jurs Tpsa
0
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
53.6192
Shadow Xz
28.9489
Shadow Yz
19.0523
Shadow Nu
3.05182
Tcm Name2
Trichosanthes rosthornii
V Adj Equ
125.845
V Adj Mag
160
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/Phenanthrene.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
7.57143
Kappa 2 Am
2.84508
Kappa 3 Am
1.11729
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
21.366
Es Sum Aa Nh
0
Es Sum Aaa C
5.299
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
-331.374
Jurs Dpsa 3
18.1015
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.6262
Jurs Fnsa 3
-0.05463
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
331.374
Jurs Pnsa 2
-207.505
Jurs Pnsa 3
-18.1016
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
109.809
Jurs Wnsa 2
-68.7617
Jurs Wnsa 3
-5.99839
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
3.646
Admet Ext Ppb
0.869845
Drug Likeness
0.456
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
4
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
10
Num Ring Bonds
16
Organic Count
14
Rad Of Gyration
2.21721
Shadow Xyfrac
0.72863
Shadow Xzfrac
0.82051
Shadow Yzfrac
0.79012
Strain Energy
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
178.078
Molecular Sasa
358.914
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3766
Shadow Ylength
7.09183
Shadow Zlength
3.40011
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)C=CC3=CC=CC=C32
Molecular Savol
319.515
Molecule Weight
178.233178.24218.32
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.193443
Admet Solubility
-5.326
Canonical Smiles
C1=CC=C2C(=C1)C=CC3=CC=CC=C32
Herb Alias Names
PHENANTHRENE85-01-8PhenanthrenPhenanthracenePhenanthrinRavatitePhenantrinPhenanthrene, pureCCRIS 1233HSDB 2166
Minimized Energy
-2.71
Molecular Weight
178.080
Molecular Volume
137.19
Molecular Weight
1307.46178.229178.23 g/mol
Molecule Formula
C14H10
Num Macro Chains
0
Molecular Formula
C14H10
Molecular Formula
C14H10C54H94N22O16
Molecular Formula
C14H10C54H94N22O16
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
14
Num Explicit Bonds
16
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
-5.081
Admet Ext Hepatotoxic
2.05697
Admet Unknown Alog P98
0
Molecular Surface Area
176.67
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
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
11.1963
Fda Maximum Daily Dose (Fdamdd)
0.308
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4822
Admet Ext Ppb Applicability#Mdpvalue
0.386303
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
11.1311
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008693
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004051
Quantitative Estimate Of Drug Likeness（Qed）
0.456