Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31755
- Core Entity Id
- 38485
- Source Entity Count
- 1
- Preferred Name
- Rco
- Name En
- Pubchem Id
- 5054
- Smiles Canonical
- C1=CC(=CC(=C1)O)O
- Molecular Formula
- C6H6O2
- Molecular Weight
- 110.1120
- Inchikey
- GHMLBKRAJCXXBS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
- Isomeric Smiles
- C1=CC(=CC(=C1)O)O
- Cas Id
- 108-46-3
- Ob Score
- 27.9910
- Mol Logp
- 1.0978
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5250
- Polar Surface Area
- 40.4600
- Molecular Volume
- 85.4000
- Alogp
- 1.3460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rco
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
RCO
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rco
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rco
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rco
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Resorcinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Resorcinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Resorcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
月季花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE JI HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.alpha.-Resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
108-46-3
Role
alias
Source
TCMBank
Preferred
No
Name
108-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
16101_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
26982-54-7
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxycyclohexadien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
307521_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
398047_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-05658 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
83601_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03996
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017766
Role
alias
Source
TCMBank
Preferred
No
Name
Acnomel
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENE,1,3-DIHYDROXY RESORCINOL
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0906905
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,3-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, m-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 76505
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Developer 4
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Oxidation Base 31
Role
alias
Source
TCMBank
Preferred
No
Name
C01751
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4052
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27810
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 723
Role
alias
Source
TCMBank
Preferred
No
Name
D00133
Role
alias
Source
TCMBank
Preferred
No
Name
Developer O
Role
alias
Source
TCMBank
Preferred
No
Name
Developer R
Role
alias
Source
TCMBank
Preferred
No
Name
Developer RS
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroxybenzol
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000041
Role
alias
Source
TCMBank
Preferred
No
Name
Durafur Developer G
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-585-2
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 071401
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3589
Role
alias
Source
TCMBank
Preferred
No
Name
Fouramine RS
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine 79
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine EW
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 722
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000041
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000041
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000653
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003221
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005789
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001810
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001399
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000653
Role
alias
Source
TCMBank
Preferred
No
Name
LS-464
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091501-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091501-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091501-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C05970
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_003867
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000041
Role
alias
Source
TCMBank
Preferred
No
Name
NSC1571
Role
alias
Source
TCMBank
Preferred
No
Name
Nako TGG
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol Grey RS
Role
alias
Source
TCMBank
Preferred
No
Name
Pelagol RS
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, m-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
R5645_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. U201
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U201
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcin
Role
alias
Source
HERB_v2
Preferred
No
Name
Resorcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resorcin
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcin (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcin (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcine
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcine, technical
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcinol (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcinol [UN2876] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcinol, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcinolum
Role
alias
Source
TCMBank
Preferred
No
Name
Resorzin
Role
alias
Source
TCMBank
Preferred
No
Name
Rezamid
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001379
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500527
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214427
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001310
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000895
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000990
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001152
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000173
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforcin
Role
alias
Source
TCMBank
Preferred
No
Name
UN2876
Role
alias
Source
TCMBank
Preferred
No
Name
W358908_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR CQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00002028
Role
alias
Source
TCMBank
Preferred
No
Name
benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
c0265
Role
alias
Source
TCMBank
Preferred
No
Name
m-Benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
m-Dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
m-Dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Dioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
m-Hydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Hydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Hydroquinone
Role
alias
Source
TCMBank
Preferred
No
Name
m-Hydroxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
m-Hydroxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Hydroxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
resorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
resorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Resprcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刚松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GANG SONG II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Northern Pitch Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Resorcinol月季花YUE JI HUA.alpha.-Resorcinol1,3-Benzenediol1,3-Benzenediol, homopolymer1,3-Dihydroxybenzene108-46-316101_RIEDEL26982-54-73-Hydroxycyclohexadien-1-one3-Hydroxyphenol307521_ALDRICH398047_SIAL4-06-00-05658 (Beilstein Handbook Reference)83601_FLUKAAI3-03996AIDS017766AcnomelBENZENE,1,3-DIHYDROXY RESORCINOLBRN 0906905Benzene, 1,3-dihydroxy-Benzene, m-dihydroxy-C.I. 76505C.I. Developer 4C.I. Oxidation Base 31C01751CCRIS 4052CHEBI:27810Caswell No. 723D00133Developer ODeveloper RDeveloper RSDihydroxybenzolDivK1c_000041Durafur Developer GEINECS 203-585-2EPA Pesticide Chemical Code 071401FEMA No. 3589Fouramine RSFourrine 79Fourrine EWHSDB 722IDI1_000041InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8KBio1_000041KBio2_000653KBio2_003221KBio2_005789KBio3_001810KBioGR_001399KBioSS_000653LS-464NCGC00091501-01NCGC00091501-02NCGC00091501-03NCI-C05970NCIOpen2_003867NINDS_000041NSC1571Nako TGGPelagol Grey RSPelagol RSPhenol, m-hydroxy-R5645_SIALRCRA waste no. U201RCRA waste number U201ResorcinResorcin (JAN)Resorcin (TN)ResorcineResorcine, technicalResorcinol (USP)Resorcinol [UN2876] [Poison]Resorcinol, homopolymerResorcinolumResorzinRezamidSPBio_001379SPECTRUM1500527ST5214427Spectrum2_001310Spectrum3_000895Spectrum4_000990Spectrum5_001152Spectrum_000173SulforcinUN2876W358908_ALDRICHWLN: QR CQZINC00002028benzene-1,3-diolc0265m-Benzenediolm-Dihydroxybenzenem-Dioxybenzenem-Hydroquinonem-Hydroxyphenol8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinalResprcinol刚松GANG SONG IINorthern Pitch Pine
Cross References
Trusted external identifiers retained for this final record.
Cas
108-46-3
Hit
C0362
Herb
HBIN041973HBIN042108HBIN042110
Npass
NPC270094
Tcmid
1862631905
Tcmsp
MOL013423
Sym Map
SMIT14073
Pub Chem
5054
Tcmbank
TCMBANKIN049054TCMBANKIN058184TCMBANKIN047455
Itcmdb Generated
ITX-INGREDIENT-280BE3B7BFC9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25
Jx
2.99603
Jy
3.10428
Bic
0.65039
Cic
0.75
Phi
1.28159
Sic
0.75
Log D
1.339
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
1.346
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.37694
In Ch I
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Mol Wt
110.112
Pmi X
19.0707
Cas Id
108-46-3
Energy
14.06
Sc 3 C
2
Sc 3 P
10
Smiles
C1=CC(=CC(=C1)O)Oc1(O[H])c([H])c([H])c([H])c(O[H])c1[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
2.19858
Chi V 0
4.20382
Chi V 1
2.26858
Chi V 2
1.51985
C Count
6
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
1.097799999999999
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
29.446
Chi 3 Ch
0
Dipole X
-0.20334
Dipole Y
-0.3686
Dipole Z
5e-05
Iac Mean
1.44881
In Ch Ikey
GHMLBKRAJCXXBS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.99127.99110227.9911022
Suppress
0
Tcm Name
月季花
Admet Bbb
-0.397
Chi V 3 C
0.14907
Chi V 3 P
0.82973
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
2
Iac Total
20.2834
Jurs Rasa
0.576
Jurs Rncg
0.42728
Jurs Rncs
22.2502
Jurs Rpcg
0.5
Jurs Rpcs
3.86441
Jurs Rpsa
0.42399
Jurs Sasa
246.136
Jurs Tasa
141.776
Jurs Tpsa
104.36
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.6926
Shadow Xz
20.6675
Shadow Yz
16.3136
Shadow Nu
2.31509
Tcm Name2
GANG SONG II
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/Resorcinol.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.42095
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
17.306
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.28005
Kappa 2 Am
1.94178
Kappa 3 Am
1.30928
Num Hdonors
2
Num Chains
2
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
5.851
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.176
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
-215.704
Jurs Dpsa 3
42.8832
Jurs Fnsa 1
0.93817
Jurs Fnsa 2
-0.79218
Jurs Fnsa 3
-0.16966
Jurs Fpsa 1
0.06182
Jurs Fpsa 2
0.00913
Jurs Fpsa 3
0.00456
Jurs Pnsa 1
230.92
Jurs Pnsa 2
-194.983
Jurs Pnsa 3
-41.7589
Jurs Ppsa 1
15.2162
Jurs Ppsa 3
1.12433
Jurs Wnsa 1
56.8378
Jurs Wnsa 2
-47.9925
Jurs Wnsa 3
-10.2784
Jurs Wpsa 1
3.74524
Jurs Wpsa 3
0.27674
Num Pi Bonds
0
Tcm Name En
YUE JI HUA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
41.631
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
2
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
2
Num H Donors
2
Admet Alog P98
1.345
Admet Ext Ppb
-5.63549
Drug Likeness
0.525
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.38406
Shadow Xyfrac
0.67016
Shadow Xzfrac
0.77222
Shadow Yzfrac
0.77419
Strain Energy
14.53
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
110.037
Molecular Sasa
266.922
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.8715
Shadow Ylength
6.19744
Shadow Zlength
3.40007
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC(=C1)O)O
Molecular Savol
236.654
Molecule Weight
110.12
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.29936
Admet Solubility
-0.776
Canonical Smiles
C1=CC(=CC(=C1)O)O
Herb Alias Names
resorcinol108-46-3benzene-1,3-diol1,3-BenzenediolResorcin1,3-Dihydroxybenzenem-Hydroquinonem-Hydroxyphenolm-Dihydroxybenzene3-Hydroxyphenol
Minimized Energy
-0.47
Molecular Volume
85.4
Molecular Weight
110.11110.111
Num Macro Chains
0
Molecular Formula
C6H6O2
Molecular Formula
C6H6O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.544
Admet Ext Hepatotoxic
-1.25617
Admet Unknown Alog P98
0
Molecular Surface Area
114.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.328
Admet Ext Ppb Applicability#Md
9.14567
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4397
Admet Ext Ppb Applicability#Mdpvalue
0.993966
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
7.82094
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009468
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.926701