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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58887
- Core Entity Id
- 101898
- Source Entity Count
- 1
- Preferred Name
- 2,4-dihydroxy acetophenone;WLN: QR CQ DV1
- Name En
- Pubchem Id
- 6990
- Smiles Canonical
- CC(=O)c1ccc(O)cc1O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1500
- Inchikey
- SULYEHHGGXARJS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
- Isomeric Smiles
- Cas Id
- 89-84-9
- Ob Score
- 36.4914
- Mol Logp
- 1.0850
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 118.3300
- Alogp
- 1.0850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-dihydroxy acetophenone;WLN: QR CQ DV1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dihydroxy-4-acetylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)ethanone, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-dihydroxyphenyl)ethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetyl-2,4-dihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetylbenzene-2,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2',4'-Dihydroxyacetophenon
Role
alias
Source
TCMBank
Preferred
No
Name
2',4'-Dihydroxyacetophenone, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,-dihydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-DIHYDROOXYACETOPHENONE
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-dihydroxy actophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-dihyroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
37450_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01792 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetyl-1,3-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetylresorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0699
Role
alias
Source
TCMBank
Preferred
No
Name
89-84-9
Role
alias
Source
TCMBank
Preferred
No
Name
AB0000224
Role
alias
Source
TCMBank
Preferred
No
Name
AB1002103
Role
alias
Source
TCMBank
Preferred
No
Name
AC-1105
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1NR7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1JHT
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5ED3
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209r36
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00866
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017971
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08777
Role
alias
Source
TCMBank
Preferred
No
Name
AK-50224
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS 90593
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00004294
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119522
Role
alias
Source
TCMBank
Preferred
No
Name
AM20041337
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15263
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-39376
Role
alias
Source
TCMBank
Preferred
No
Name
AS01140
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 2',4'-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
BBL012128
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-6691
Role
alias
Source
TCMBank
Preferred
No
Name
BC676988
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50241221
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600671
Role
alias
Source
TCMBank
Preferred
No
Name
BG01499417
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0659
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1282505
Role
alias
Source
TCMBank
Preferred
No
Name
C03663
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18414
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL243374
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00226
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W008599
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3E8099
Role
alias
Source
TCMBank
Preferred
No
Name
D0561
Role
alias
Source
TCMBank
Preferred
No
Name
D107409_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID4058998
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-945-3
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
F1995-0239
Role
alias
Source
TCMBank
Preferred
No
Name
FS-3456
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0610122
Role
alias
Source
TCMBank
Preferred
No
Name
I01-2131
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-17586
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000C03
Role
alias
Source
TCMBank
Preferred
No
Name
KSC448A9T
Role
alias
Source
TCMBank
Preferred
No
Name
LS-13469
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8687773185
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002279
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-482-777
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-37559
Role
alias
Source
TCMBank
Preferred
No
Name
NSC10883
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem3375
Role
alias
Source
TCMBank
Preferred
No
Name
RL05645
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-067541
Role
alias
Source
TCMBank
Preferred
No
Name
Resacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Resoacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcinol, 4-acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
S-1332
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040836
Role
alias
Source
TCMBank
Preferred
No
Name
SC-07232
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL26357
Role
alias
Source
TCMBank
Preferred
No
Name
ST053782
Role
alias
Source
TCMBank
Preferred
No
Name
ST2414924
Role
alias
Source
TCMBank
Preferred
No
Name
STK084318
Role
alias
Source
TCMBank
Preferred
No
Name
STR03384
Role
alias
Source
TCMBank
Preferred
No
Name
SULYEHHGGXARJS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
TC-067541
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB040836
Role
alias
Source
TCMBank
Preferred
No
Name
TL8005791
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0025245
Role
alias
Source
TCMBank
Preferred
No
Name
UC3V356VZC
Role
alias
Source
TCMBank
Preferred
No
Name
UKRORGSYN-BB BBR-007146
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-UC3V356VZC
Role
alias
Source
TCMBank
Preferred
No
Name
W-100356
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR CQ DV1
Role
alias
Source
TCMBank
Preferred
No
Name
Z57101026
Role
alias
Source
TCMBank
Preferred
No
Name
ZB001051
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00038028
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC38028
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Resacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
dihydroxyacetophenon
Role
alias
Source
TCMBank
Preferred
No
Name
resacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牡丹皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia suffruticosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-4-acetylbenzene1-(2,4-Dihydroxyphenyl)ethanone1-(2,4-Dihydroxyphenyl)ethanone, 9CI1-(2,4-dihydroxyphenyl)ethan-1-one1-Acetyl-2,4-dihydroxybenzene1-Acetylbenzene-2,4-diol2',4'-Dihydroxyacetophenon2',4'-Dihydroxyacetophenone, 99%2,4,-dihydroxyacetophenone2,4-DIHYDROOXYACETOPHENONE2,4-dihydroxy actophenone2,4-dihyroxyacetophenone37450_FLUKA4-08-00-01792 (Beilstein Handbook Reference)4-Acetyl-1,3-benzenediol4-Acetylresorcinol4CN-069989-84-9AB0000224AB1002103AC-1105AC1L1NR7AC1Q1JHTAC1Q5ED3ACMC-209r36AI3-00866AIDS-017971AJ-08777AK-50224AKOS 90593AKOS BBS-00004294AKOS000119522AM20041337AN-15263ANW-39376AS01140Acetophenone, 2',4'-dihydroxy-BBL012128BB_SC-6691BC676988BDBM50241221BG00600671BG01499417BIDD:ER0659BRN 1282505C03663CHEBI:18414CHEMBL243374CJ-00226CS-W008599CTK3E8099D0561D107409_ALDRICHDTXSID4058998EINECS 201-945-3Ethanone, 1-(2,4-dihydroxyphenyl)-F1995-0239FS-3456FT-0610122I01-2131InChI=1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1HKB-17586KS-00000C03KSC448A9TLS-13469MCULE-8687773185MFCD00002279MolPort-000-482-777NSC-37559NSC10883PubChem3375RL05645RTC-067541ResacetophenoneResoacetophenoneResorcinol, 4-acetyl-S-1332SBB040836SC-07232SCHEMBL26357ST053782ST2414924STK084318STR03384SULYEHHGGXARJS-UHFFFAOYSA-NTC-067541TIMTEC-BB SBB040836TL8005791TRA0025245UC3V356VZCUKRORGSYN-BB BBR-007146UNII-UC3V356VZCW-100356WLN: QR CQ DV1Z57101026ZB001051ZINC00038028ZINC38028beta-Resacetophenonedihydroxyacetophenon牡丹皮Paeonia suffruticosa2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004332
Tcmbank
TCMBANKIN058922TCMBANKIN027144
Itcmdb Generated
ITX-INGREDIENT-C431E432889F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.10403
Jy
3.22608
Bic
0.72829
Cic
0.61408
Phi
2.02665
Sic
0.82249
Log D
0.754
Sc 0
11
Sc 1
11
Sc 2
15
Alog P
1.085
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
Pmi X
31.3628
Energy
14.46
Sc 3 C
4
Sc 3 P
17
Smiles
CC(=O)C1=C(C=C(C=C1)O)O
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
6.03472
Chi V 1
3.13937
Chi V 2
2.25763
C Count
8
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
39.849
Chi 3 Ch
0
Dipole X
-2.217
Dipole Y
1.85708
Dipole Z
0.00013
Iac Mean
1.47135
Is Chiral
0
Ob Score
36.491356
Tcm Name
牡丹皮
Admet Bbb
-0.751
Chi V 3 C
0.31331
Chi V 3 P
1.36061
Es Sum D O
10.735
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
27.9557
Jurs Rasa
0.57499
Jurs Rncg
0.32963
Jurs Rncs
17.2357
Jurs Rpcg
0.44018
Jurs Rpcs
3.40209
Jurs Rpsa
0.425
Jurs Sasa
296.977
Jurs Tasa
170.759
Jurs Tpsa
126.218
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.5862
Shadow Xz
25.8831
Shadow Yz
18.5987
Shadow Nu
2.79543
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/牡丹皮/structure/resacetophenone.mol2
Chi V 3 Ch
0
Dipole Mag
2.89203
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
17.928
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
2.81767
Kappa 3 Am
1.63458
Num Chains
4
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
3.875
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.007
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.22
Es Sum S Ch3
1.353
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.46
Jurs Dpsa 3
47.9591
Jurs Fnsa 1
0.90484
Jurs Fnsa 2
-0.99047
Jurs Fnsa 3
-0.1524
Jurs Fpsa 1
0.09515
Jurs Fpsa 2
0.035
Jurs Fpsa 3
0.00909
Jurs Pnsa 1
268.719
Jurs Pnsa 2
-294.145
Jurs Pnsa 3
-45.2571
Jurs Ppsa 1
28.2586
Jurs Ppsa 3
2.70196
Jurs Wnsa 1
79.8033
Jurs Wnsa 2
-87.3545
Jurs Wnsa 3
-13.4403
Jurs Wpsa 1
8.39214
Jurs Wpsa 3
0.80242
Num Pi Bonds
0
Tcm Name En
Paeonia suffruticosa
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
58.931
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
3
Num H Donors
2
Admet Alog P98
1.085
Admet Ext Ppb
-6.21923
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
1
Es Count S Ch3
1
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 Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.77531
Shadow Xyfrac
0.66435
Shadow Xzfrac
0.80092
Shadow Yzfrac
0.77469
Strain Energy
15.5
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
152.047
Molecular Sasa
311.791
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.50465
Shadow Ylength
7.06099
Shadow Zlength
3.40006
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
3
Molecular Savol
276.565
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.65316
Admet Solubility
-0.91
Minimized Energy
-1.04
Molecular Volume
118.33
Molecular Weight
152.15
Num Macro Chains
0
Molecular Formula
C8H8O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.074
Admet Ext Hepatotoxic
-1.3354
Admet Unknown Alog P98
0
Molecular Surface Area
160.51
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.367
Admet Ext Ppb Applicability#Md
8.85855
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.87792
Admet Ext Ppb Applicability#Mdpvalue
0.998287
Molecular Fractional Polar Surface Area
0.358
Admet Ext Hepatotoxic Applicability#Md
7.08697
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.139142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993609