Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21051
- Core Entity Id
- 26583
- Source Entity Count
- 1
- Preferred Name
- Hba
- Name En
- Pubchem Id
- 10701848
- Smiles Canonical
- O=Cc1ccc(O)cc1
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.1230
- Inchikey
- RGHHSNMVTDWUBI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
- Isomeric Smiles
- C1=CC(=CC=C1C=O)O
- Cas Id
- 123-08-0
- Ob Score
- 29.9760
- Mol Logp
- 1.2047
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5680
- Polar Surface Area
- 37.2900
- Molecular Volume
- 93.2900
- Alogp
- 1.3470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxybenzaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
P-Hydroxybenzaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxybenzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxybenzaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hba
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hba
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hba
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-Hydroxybenzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-hydroxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-hydroxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-hydroxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桑黄;云南草蔻;蒲黄;二蕊荷莲豆;啤酒花;天麻;木贼;台湾蒲公英;异株荨麻;中国绣球;开口箭;台湾黄檗;蒲黄;日本黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG HUANG;YUN NAN CAO KOU;PU HUANG;ER RUI HE LIAN DOU;PI JIU HUA;TIAN MA;MU ZEI;TAI WAN PU GONG YING;YI ZHU QIAN MA;ZHONG GUO XIU QIU;KAI KOU JIAN;TAI WAN HUANG BO;PU HUANG;RI BEN HUANG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Phellinus igniarius;Yunnan Galangal;Longbract Cattail Pol len ;European Hop Female-flower;Tall Gastrodia;Common Scouring Rush;Taiwan Dandelion*;Dioecious NettIe;Chinese Hydrangea;Chinese Tupistra;Taiwan Corktree*;Longbract Cattail Pollen;Japan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
123-08-0
Role
alias
Source
HERB_v2
Preferred
No
Name
123-08-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
298704-22-0
Role
alias
Source
TCMBank
Preferred
No
Name
298704-22-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Formylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-HYDROXY-BENZALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-[2,3,5,6,7-2H5]-benzaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxy-[2,3,5,6,7-2H5]-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Parahydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Parahydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13804892
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL13804892
Role
alias
Source
TCMBank
Preferred
No
Name
p-Formylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Formylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-HBAld
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Oxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Oxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxybenz-aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-hydroxybenzaldehyde;4-Hydroxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山慈菇;鸦胆子;天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata;Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides;Brucea javanica;Gastrodia elata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
4-hydroxybenzaldehyde;HBA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
144088_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-00251 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzaldehyde, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxybenzal-dehyde
Role
alias
Source
TCMBank
Preferred
No
Name
54589_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
54590_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
65581-83-1
Role
alias
Source
TCMBank
Preferred
No
Name
AB-131/40191192
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15366
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017917
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0471352
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 4-hydroxy-, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, p-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C00633
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17597
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-599-1
Role
alias
Source
TCMBank
Preferred
No
Name
FR-0985
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 2127
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213381
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf m-6
Role
alias
Source
TCMBank
Preferred
No
Name
W398403_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR DQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00156709
Role
alias
Source
TCMBank
Preferred
No
Name
c0285
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-HydroxybenzaldehydeP-Hydroxybenzaldehyde桑黄;云南草蔻;蒲黄;二蕊荷莲豆;啤酒花;天麻;木贼;台湾蒲公英;异株荨麻;中国绣球;开口箭;台湾黄檗;蒲黄;日本黄柏SANG HUANG;YUN NAN CAO KOU;PU HUANG;ER RUI HE LIAN DOU;PI JIU HUA;TIAN MA;MU ZEI;TAI WAN PU GONG YING;YI ZHU QIAN MA;ZHONG GUO XIU QIU;KAI KOU JIAN;TAI WAN HUANG BO;PU HUANG;RI BEN HUANG BAIPhellinus igniarius;Yunnan Galangal;Longbract Cattail Pol len ;European Hop Female-flower;Tall Gastrodia;Common Scouring Rush;Taiwan Dandelion*;Dioecious NettIe;Chinese Hydrangea;Chinese Tupistra;Taiwan Corktree*;Longbract Cattail Pollen;Japan Corktree*123-08-0298704-22-04-Formylphenol4-HYDROXY-BENZALDEHYDE4-hydroxy-[2,3,5,6,7-2H5]-benzaldehydeBenzaldehyde, 4-hydroxy-ParahydroxybenzaldehydeSCHEMBL13804892p-Formylphenolp-HBAldp-Oxybenzaldehydep-hydroxybenz-aldehydep-hydroxybenzaldehyde;4-Hydroxybenzaldehyde山慈菇;鸦胆子;天麻Cremastra appendiculata;Gastrodia elataAsarum sagittarioides;Brucea javanica;Gastrodia elata2.清热药(64-64);12.平肝息风药(15-15)heat-clearing medicinal;liver-pacifying and wind-extinguishing medicinal3.清热解毒药(30-30);2.息风止痉药(8-8)heat-clearing and detoxicating medicinal;extinguish wind to arrest convulsions4-hydroxybenzaldehyde;HBA144088_ALDRICH4-08-00-00251 (Beilstein Handbook Reference)4-Hydroxybenzaldehyde, homopolymer4-hydroxybenzal-dehyde54589_FLUKA54590_FLUKA65581-83-1AB-131/40191192AI3-15366AIDS-017917BRN 0471352Benzaldehyde, 4-hydroxy-, homopolymerBenzaldehyde, p-hydroxy-C00633CHEBI:17597EINECS 204-599-1FR-0985InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9NSC 2127ST5213381Usaf m-6W398403_ALDRICHWLN: VHR DQZINC00156709c0285
Cross References
Trusted external identifiers retained for this final record.
Cas
123-08-0
Herb
HBIN028829HBIN039671HBIN010505
Npass
NPC216714NPC219913
Tcmid
326023260332604326053382738541392279814
Tcmsp
MOL001843
Sym Map
SMIT04196SMIT15810SMIT21515
Tcm Id
110441104516027169891783205722057320574205757825
Pub Chem
10701848126443074
Tcmbank
TCMBANKIN043832TCMBANKIN050990TCMBANKIN057207TCMBANKIN050564TCMBANKIN058212
Etcm Ingredient
4-Hydroxybenzaldehyde
Itcmdb Generated
ITX-INGREDIENT-171803323009ITX-INGREDIENT-445DB9030CAEITX-INGREDIENT-7E31D230F7C3ITX-INGREDIENT-A461A5385CE3ITX-INGREDIENT-AABFD79A9431
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.94652
Jy
3.03041
Bic
0.61642
Cic
0.88888
Phi
1.60471
Sic
0.71958
Log D
1.202
Sc 0
9
Sc 1
9
Sc 2
11
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.347
Chi 0
6.69023
Chi 1
4.32569
Chi 2
3.53414
In Ch I
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Mol Wt
122.123
Pmi X
13.2613.260313.2606
Cas Id
123-08-0
Energy
14.3914.4
Sc 3 C
2
Sc 3 P
12
Smiles
C([H])(=O)c1c([H])c([H])c(O[H])c([H])c1[H]C1=CC(=CC=C1C=O)Oc1(C([H])=O)c([H])c([H])c(O[H])c([H])c1[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.71277
Chi V 0
4.74221
Chi V 1
2.56935
Chi V 2
1.70938
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
1.2047
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
34.343
Chi 3 Ch
0
Dipole X
-1.801772.48922
Dipole Y
0.64310.643151.83384
Dipole Z
-0.00092-0.001010.00071
Iac Mean
1.42947
In Ch Ikey
RGHHSNMVTDWUBI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.97629.97643622
Suppress
0
Tcm Name
桑黄;云南草蔻;蒲黄;二蕊荷莲豆;啤酒花;天麻;木贼;台湾蒲公英;异株荨麻;中国绣球;开口箭;台湾黄檗;蒲黄;日本黄柏灯心草 Juncus effusus
Admet Bbb
-0.341
Chi V 3 C
0.17076
Chi V 3 P
1.02917
Es Sum D O
10.036
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
21.4421
Jurs Rasa
0.622960.62884
Jurs Rncg
0.44028
Jurs Rncs
22.549623.1157
Jurs Rpcg
0.63563
Jurs Rpcs
22.1073
Jurs Rpsa
0.371150.37703
Jurs Sasa
265.013267.129
Jurs Tasa
166.412166.653
Jurs Tpsa
100.71798.3602
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.724836.725236.7254
Shadow Xz
25.213125.2132
Shadow Yz
15.69815.698115.6982
Shadow Nu
2.762132.762142.76216
Tcm Name2
SANG HUANG;YUN NAN CAO KOU;PU HUANG;ER RUI HE LIAN DOU;PI JIU HUA;TIAN MA;MU ZEI;TAI WAN PU GONG YING;YI ZHU QIAN MA;ZHONG GUO XIU QIU;KAI KOU JIAN;TAI WAN HUANG BO;PU HUANG;RI BEN HUANG BAI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium brevicornum/structure/p-hydroxybenzaldehyde.mol2/TCM_database/2003_3d_all/3980.mol2/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/灯心草 Juncus effusus/3D/p-hydroxybenzaldehyde.mol2
Reference
2, 660, 3042, 3069, 4488, 4502, 4676, 4722, 4747, 4758, 4789
Chi V 3 Ch
0
Dipole Mag
2.570862.570952.57096
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
8.736
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.97738
Kappa 2 Am
2.41618
Kappa 3 Am
1.36871
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
6.067
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.757
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.735
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
-170.818-171.968
Jurs Dpsa 3
43.059543.8055
Jurs Fnsa 1
0.821880.82228
Jurs Fnsa 2
-0.67375-0.67407
Jurs Fnsa 3
-0.14063-0.14228
Jurs Fpsa 1
0.177710.17811
Jurs Fpsa 2
0.041810.04191
Jurs Fpsa 3
0.02170.02185
Jurs Pnsa 1
217.916219.548
Jurs Pnsa 2
-178.637-179.975
Jurs Pnsa 3
-37.268-38.007
Jurs Ppsa 1
47.097647.5807
Jurs Ppsa 3
5.791545.79851
Jurs Wnsa 1
57.750558.6477
Jurs Wnsa 2
-47.3412-48.0767
Jurs Wnsa 3
-10.1528-9.87651
Jurs Wpsa 1
12.481512.7102
Jurs Wpsa 3
1.534831.54895
Num Pi Bonds
0
Tcm Name En
Juncus effususPhellinus igniarius;Yunnan Galangal;Longbract Cattail Pol len ;European Hop Female-flower;Tall Gastrodia;Common Scouring Rush;Taiwan Dandelion*;Dioecious NettIe;Chinese Hydrangea;Chinese Tupistra;Taiwan Corktree*;Longbract Cattail Pollen;Japan Corktree*
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
38.116
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
1
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
1
Admet Alog P98
1.347
Admet Ext Ppb
-4.3574
Drug Likeness
0.568
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
1
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
9
Rad Of Gyration
1.636061.63607
Shadow Xyfrac
0.65248
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.77037
Strain Energy
15.0815.09
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
122.037
Molecular Sasa
284.912
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.391469.391489.3915
Shadow Ylength
5.993185.993235.99326
Shadow Zlength
3.400043.40006
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1C=O)O
Molecular Savol
254.399
Molecule Weight
122.13
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.55737
Admet Solubility
-1.296
Canonical Smiles
C1=CC(=CC=C1C=O)O
Herb Alias Names
4-hydroxybenzaldehydep-Hydroxybenzaldehyde123-08-04-Formylphenolp-FormylphenolBenzaldehyde, 4-hydroxy-p-OxybenzaldehydeParahydroxybenzaldehyde4-HYDROXY-BENZALDEHYDE4-Hydroxy benzaldehyde
Minimized Energy
-0.69
Molecular Weight
122.040
Molecular Volume
93.29
Molecular Weight
122.121127.15 g/mol
Molecule Formula
C7H6O2
Num Macro Chains
0
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.192
Admet Ext Hepatotoxic
-6.45576
Admet Unknown Alog P98
0
Molecular Surface Area
128.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.277
Admet Ext Ppb Applicability#Md
10.1272
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.55403
Admet Ext Ppb Applicability#Mdpvalue
0.871591
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
7.03819
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.213207
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.994778
Quantitative Estimate Of Drug Likeness（Qed）
0.568