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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17767
- Core Entity Id
- 22920
- Source Entity Count
- 1
- Preferred Name
- (e)-4-(3,4-dihydroxyphenyl)but-3-en-2-one
- Name En
- Pubchem Id
- 9942292
- Smiles Canonical
- CC(=O)C=CC1=CC(=C(C=C1)O)O
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.1870
- Inchikey
- YIFZKRGUGKLILR-NSCUHMNNSA-N
- Inchi
- InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+
- Isomeric Smiles
- CC(=O)/C=C/C1=CC(=C(C=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 57.5300
- Molecular Volume
- 138.2200
- Alogp
- 1.5440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-4-(3,4-Dihydroxyphenyl)but-3-en-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-(3,4-Dihydroxyphenyl)but-3-en-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-4-(3,4-dihydroxyphenyl)but-3-en-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-4-(3,4-dihydroxyphenyl)but-3-en-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桑黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Phellinus igniarius
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,4-DIHYDROXYBENZYLIDENEACETONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3,4-DIHYDROXYBENZYLIDENEACETONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Osmundacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Osmundacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
123694-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
123694-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
37079-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
37079-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3,4-Dihydroxyphenyl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3,4-Dihydroxyphenyl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL75390
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL75390
Role
alias
Source
HERB_v2
Preferred
No
Name
Osmundacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmundacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-2isolated compounds
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
桑黄SANG HUANGPhellinus igniarius(3E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE(E)-3,4-DIHYDROXYBENZYLIDENEACETONE(E)-Osmundacetone123694-03-13-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-37079-84-84-(3,4-Dihydroxyphenyl)but-3-en-2-oneCHEMBL75390Osmundacetone1-2isolated compounds
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024703
Npass
NPC79672
Tcmid
6074
Pub Chem
9942292
Tcmbank
TCMBANKIN049625TCMBANKIN009991
Etcm Ingredient
(E)-4-(3,4-Dihydroxyphenyl)but-3-en-2-one1-2isolated compounds
Itcmdb Generated
ITX-INGREDIENT-6D8474BA839CITX-INGREDIENT-D5320E1F71BAITX-INGREDIENT-FAF83C4DBCE9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.87314
Jx
2.84681
Jy
2.93738
Bic
0.68901
Cic
0.82729
Phi
2.9497
Sic
0.77643
Log D
1.537
Sc 0
13
Sc 1
13
Sc 2
17
Alog P
1.544
Chi 0
9.84493
Chi 1
6.09222
Chi 2
5.60484
In Ch I
InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+
Mol Wt
178.187
Pmi X
34.0435
Energy
14.19
Sc 3 C
4
Sc 3 P
18
Smiles
c1([H])c(\C([H])=C([H])\C(C([H])([H])[H])=O)c([H])c(O[H])c(O[H])c1[H]
Zagreb
60
37 Flag
37
Chi 3 C
1.08377
Chi 3 P
3.85904
Chi V 0
7.18942
Chi V 1
3.80005
Chi V 2
2.69213
C Count
10
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
3.7037
Mol Log P
1.7
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
50.074
Chi 3 Ch
0
Dipole X
1.21134
Dipole Y
-2.86949
Dipole Z
0.00011
Iac Mean
1.42819
In Ch Ikey
YIFZKRGUGKLILR-NSCUHMNNSA-N
Is Chiral
0
Tcm Name
桑黄
Admet Bbb
-0.609
Chi V 3 C
0.34317
Chi V 3 P
1.50996
Es Sum D O
10.57
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
1
Hbd Count
2
Iac Total
32.8485
Jurs Rasa
0.60518
Jurs Rncg
0.29628
Jurs Rncs
14.1586
Jurs Rpcg
0.4283
Jurs Rpcs
3.1034
Jurs Rpsa
0.39481
Jurs Sasa
352.799
Jurs Tasa
213.509
Jurs Tpsa
139.29
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.9047
Shadow Xz
33.2316
Shadow Yz
18.4309
Shadow Nu
3.51187
Tcm Name2
SANG HUANG
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/06075.mol2
Reference
4747
Chi V 3 Ch
0
Dipole Mag
3.11468
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
18.076
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63657
Kappa 2 Am
3.97922
Kappa 3 Am
2.81571
Num Hdonors
2
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
4.359
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.316
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.965
Es Sum Dss C
-0.063
Es Sum S Ch3
1.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-308.841
Jurs Dpsa 3
54.2395
Jurs Fnsa 1
0.9377
Jurs Fnsa 2
-1.13366
Jurs Fnsa 3
-0.14638
Jurs Fpsa 1
0.06229
Jurs Fpsa 2
0.02213
Jurs Fpsa 3
0.00736
Jurs Pnsa 1
330.82
Jurs Pnsa 2
-399.953
Jurs Pnsa 3
-51.6411
Jurs Ppsa 1
21.9789
Jurs Ppsa 3
2.59841
Jurs Wnsa 1
116.713
Jurs Wnsa 2
-141.103
Jurs Wnsa 3
-18.2189
Jurs Wpsa 1
7.75413
Jurs Wpsa 3
0.91671
Num Pi Bonds
0
Tcm Name En
Phellinus igniarius
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
1.544
Admet Ext Ppb
-3.4302
Drug Likeness
0.535
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
2
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.37539
Shadow Xyfrac
0.64259
Shadow Xzfrac
0.81851
Shadow Yzfrac
0.7716
Strain Energy
15.6
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
178.063
Molecular Sasa
354.89
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9407
Shadow Ylength
7.02521
Shadow Zlength
3.40009
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
CC(=O)/C=C/C1=CC(=C(C=C1)O)O
Molecular Savol
315.302
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07991
Admet Solubility
-1.328
Canonical Smiles
CC(=O)C=CC1=CC(=C(C=C1)O)O
Herb Alias Names
Osmundacetone123694-03-1(E)-3,4-DIHYDROXYBENZYLIDENEACETONE37079-84-84-(3,4-Dihydroxyphenyl)but-3-en-2-one3-Buten-2-one, 4-(3,4-dihydroxyphenyl)-, (3E)-(E)-OsmundacetoneCHEMBL75390(3E)-4-(3,4-DIHYDROXYPHENYL)BUT-3-EN-2-ONE
Minimized Energy
-1.41
Molecular Weight
178.060
Molecular Volume
138.22
Molecular Weight
178.18 g/mol
Num Macro Chains
0
Molecular Formula
C10H10O3
Molecular Formula
C10H10O3
Molecular Formula
C10H10O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.984
Admet Ext Hepatotoxic
-6.66158
Admet Unknown Alog P98
0
Molecular Surface Area
191.15
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
0.322
Admet Ext Ppb Applicability#Md
10.1158
Fda Maximum Daily Dose (Fdamdd)
0.631
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.44581
Admet Ext Ppb Applicability#Mdpvalue
0.874837
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
8.43997
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.243044
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.731513
Quantitative Estimate Of Drug Likeness（Qed）
0.535