Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Meta-analysis: 11Reference: 1Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29700
- Core Entity Id
- 36195
- Source Entity Count
- 1
- Preferred Name
- Dilospan s
- Name En
- Pubchem Id
- 359
- Smiles Canonical
- C1=C(C=C(C=C1O)O)O
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- QCDYQQDYXPDABM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
- Isomeric Smiles
- C1=C(C=C(C=C1O)O)O
- Cas Id
- 108-73-6
- Ob Score
- 24.3366
- Mol Logp
- 0.8034
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4820
- Polar Surface Area
- 60.6900
- Molecular Volume
- 93.6300
- Alogp
- 1.1030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dilospan S
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dilospan S
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dilospan S
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dilospan s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dilospan s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phloroglucinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phloroglucinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phloroglucinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phloroglucinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吕宋楸毛;苹果;桃金娘科;云南草蔻;阿拉伯金合欢;日本马醉木;吕宋楸毛;洋葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV SONG QIU MAO;PING GUO;Eucalyptus kino (Myrtaceae);YUN NAN CAO KOU;Malus sp;Rhododendron sp;A LA BO JIN HE HUAN;RI BEN MA ZUI MU;LV SONG QIU MAO;YANG CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Apple;Yunnan Galangal;Arabian Acacia;Japanese Pieris ;Kamalatree;Common Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,5-Benzenetriol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-THB
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-Trihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-Trihydroxycyclohexatriene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-Triol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,5-benzenetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5-benzenetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5-trihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5-trihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-73-6
Role
alias
Source
TCMBank
Preferred
No
Name
108-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
34611_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-07361 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Benzenetriol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxyresorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Oxyresorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Oxyresorcinolphloroglucin
Role
alias
Source
TCMBank
Preferred
No
Name
79330_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-08848
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017800
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1341907
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,3,5-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, trihydroxy
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene-1,3,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene-1,3,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene-1,3,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene-s-triol
Role
alias
Source
TCMBank
Preferred
No
Name
C02183
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4147
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16204
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-16
Role
alias
Source
TCMBank
Preferred
No
Name
D00152
Role
alias
Source
TCMBank
Preferred
No
Name
Dilospan S
Role
alias
Source
HERB_v2
Preferred
No
Name
Dilospan S
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dilospan S (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-611-2
Role
alias
Source
TCMBank
Preferred
No
Name
Floroglucin [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Floroglucinol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166270-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1572
Role
alias
Source
TCMBank
Preferred
No
Name
P1178_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P3502_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
P38005_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Phloroglucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloroglucin
Role
alias
Source
TCMBank
Preferred
No
Name
Phloroglucin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloroglucine
Role
alias
Source
HERB_v2
Preferred
No
Name
Phloroglucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloroglucine
Role
alias
Source
TCMBank
Preferred
No
Name
Phloroglucinol
Role
alias
Source
TCMBank
Preferred
No
Name
Phloroglucinol (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Phloroglucinol solution
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214381
Role
alias
Source
TCMBank
Preferred
No
Name
Spasfon-Lyoc
Role
alias
Source
HERB_v2
Preferred
No
Name
Spasfon-Lyoc
Role
alias
Source
TCMBank
Preferred
No
Name
Spasfon-Lyoc
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: QR CQ EQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00391883
Role
alias
Source
TCMBank
Preferred
No
Name
c0026
Role
alias
Source
TCMBank
Preferred
No
Name
phloroglucinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
phloroglucinol
Role
alias
Source
HERB_v2
Preferred
No
Name
s-Trihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
sym-Trihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
sym-Trihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
sym-Trihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phloroglucinol吕宋楸毛;苹果;桃金娘科;云南草蔻;阿拉伯金合欢;日本马醉木;吕宋楸毛;洋葱LV SONG QIU MAO;PING GUO;Eucalyptus kino (Myrtaceae);YUN NAN CAO KOU;Malus sp;Rhododendron sp;A LA BO JIN HE HUAN;RI BEN MA ZUI MU;LV SONG QIU MAO;YANG CONGApple;Yunnan Galangal;Arabian Acacia;Japanese Pieris ;Kamalatree;Common Onion1,3,5-Benzenetriol1,3,5-THB1,3,5-Trihydroxybenzene1,3,5-Trihydroxycyclohexatriene1,3,5-Triol108-73-63,5-Dihydroxyphenol34611_RIEDEL4-06-00-07361 (Beilstein Handbook Reference)5-Benzenetriol5-Hydroxyresorcinol5-Oxyresorcinol5-Oxyresorcinolphloroglucin79330_FLUKAAI3-08848AIDS017800BRN 1341907Benzene, 1,3,5-trihydroxy-Benzene, trihydroxyBenzene-1,3,5-triolBenzene-s-triolC02183CCRIS 4147CHEBI:16204CPD-16D00152Dilospan S (TN)EINECS 203-611-2Floroglucin [Czech]Floroglucinol [Czech]InChI=1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9NCGC00166270-01NSC 1572P1178_SIGMAP3502_SIALP38005_ALDRICHPhloroglucinPhloroglucinePhloroglucinol (JAN)Phloroglucinol solutionST5214381Spasfon-LyocWLN: QR CQ EQZINC00391883c0026s-Trihydroxybenzenesym-Trihydroxybenzene
Cross References
Trusted external identifiers retained for this final record.
Cas
108-73-6
Hit
C0304
Herb
HBIN024034HBIN039582
Npass
NPC181350NPC4154
Tcmid
17160
Tcmsp
MOL000484
Sym Map
SMIT03078
Pub Chem
359
Tcmbank
TCMBANKIN056942TCMBANKIN058081
Etcm Ingredient
Phloroglucinol
Itcmdb Generated
ITX-INGREDIENT-0EDD1FC273B3ITX-INGREDIENT-CC253428283B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
3.054
Jy
3.20208
Bic
0.44211
Cic
1.58496
Phi
1.48272
Sic
0.5
Log D
1.063
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
1.103
Chi 0
6.85337
Chi 1
4.18154
Chi 2
4.02262
In Ch I
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
Mol Wt
126.111
Pmi X
42.7148
Cas Id
108-73-6
Energy
14.4
Sc 3 C
3
Sc 3 P
12
Smiles
C1=C(C=C(C=C1O)O)Oc1(O[H])c([H])c(O[H])c([H])c(O[H])c1[H]
Zagreb
42
Chi 3 C
0.86602
Chi 3 P
2.41421
Chi V 0
4.57369
Chi V 1
2.40287
Chi V 2
1.7076
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
2
Mol Log P
0.8034000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.14
Chi 3 Ch
0
Dipole X
0
Dipole Y
6e-05
Dipole Z
0
Iac Mean
1.52192
In Ch Ikey
QCDYQQDYXPDABM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.33660524.3366053824.337
Suppress
0
Tcm Name
吕宋楸毛;苹果;桃金娘科;云南草蔻;阿拉伯金合欢;日本马醉木;吕宋楸毛;洋葱
Admet Bbb
-0.801
Chi V 3 C
0.2236
Chi V 3 P
0.88729
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
0
Hbd Count
3
Iac Total
22.8289
Jurs Rasa
0.40628
Jurs Rncg
0.33171
Jurs Rncs
17.0601
Jurs Rpcg
0.33333
Jurs Rpcs
2.57627
Jurs Rpsa
0.59371
Jurs Sasa
262.759
Jurs Tasa
106.755
Jurs Tpsa
156.005
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.2092
Shadow Xz
20.6627
Shadow Yz
19.5977
Shadow Nu
2.30625
Tcm Name2
LV SONG QIU MAO;PING GUO;Eucalyptus kino (Myrtaceae);YUN NAN CAO KOU;Malus sp;Rhododendron sp;A LA BO JIN HE HUAN;RI BEN MA ZUI MU;LV SONG QIU MAO;YANG CONG
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6811.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
6e-05
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
26.021
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.22345
Kappa 2 Am
2.14423
Kappa 3 Am
1.49883
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.415
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.438
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
-217.352
Jurs Dpsa 3
58.1543
Jurs Fnsa 1
0.91359
Jurs Fnsa 2
-0.99341
Jurs Fnsa 3
-0.21472
Jurs Fpsa 1
0.0864
Jurs Fpsa 2
0.01982
Jurs Fpsa 3
0.0066
Jurs Pnsa 1
240.056
Jurs Pnsa 2
-261.027
Jurs Pnsa 3
-56.4179
Jurs Ppsa 1
22.7035
Jurs Ppsa 3
1.73643
Jurs Wnsa 1
63.0769
Jurs Wnsa 2
-68.5874
Jurs Wnsa 3
-14.8243
Jurs Wpsa 1
5.96554
Jurs Wpsa 3
0.45626
Num Pi Bonds
0
Tcm Name En
Apple;Yunnan Galangal;Arabian Acacia;Japanese Pieris ;Kamalatree;Common Onion
Admet Psa 2 D
62.446
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
3
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
3
Num H Donors
3
Admet Alog P98
1.103
Admet Ext Ppb
-6.58865
Drug Likeness
0.482
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.52941
Shadow Xyfrac
0.61842
Shadow Xzfrac
0.775
Shadow Yzfrac
0.77192
Strain Energy
14.97
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
126.032
Molecular Sasa
276.557
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.84145
Shadow Ylength
7.46685
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
C1=C(C=C(C=C1O)O)O
Molecular Savol
245.786
Molecule Weight
126.12
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.15112
Admet Solubility
-0.395
Canonical Smiles
C1=C(C=C(C=C1O)O)O
Herb Alias Names
phloroglucinol108-73-6Benzene-1,3,5-triol1,3,5-benzenetriol1,3,5-trihydroxybenzenePhloroglucinPhloroglucineSpasfon-Lyocsym-Trihydroxybenzene
Minimized Energy
-0.57
Molecular Weight
126.030
Molecular Volume
93.63
Molecular Weight
126.11
Num Macro Chains
0
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.168
Admet Ext Hepatotoxic
-0.949914
Admet Unknown Alog P98
0
Molecular Surface Area
125.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.445
Admet Ext Ppb Applicability#Md
10.0691
Fda Maximum Daily Dose (Fdamdd)
0.429
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5082
Admet Ext Ppb Applicability#Mdpvalue
0.887522
Molecular Fractional Polar Surface Area
0.482
Admet Ext Hepatotoxic Applicability#Md
8.41515
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.742207
Quantitative Estimate Of Drug Likeness（Qed）
0.482