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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36235
- Core Entity Id
- 43468
- Source Entity Count
- 1
- Preferred Name
- Uvaretin
- Name En
- Uvaretin
- Pubchem Id
- 73447
- Smiles Canonical
- COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
- Molecular Formula
- C23H22O5
- Molecular Weight
- 378.4240
- Inchikey
- LQHGGFQNRNEFIG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3
- Isomeric Smiles
- COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 4.2183
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5360
- Polar Surface Area
- 86.9900
- Molecular Volume
- 294.2900
- Alogp
- 4.9570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uvaretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uvaretin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uvaretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
uvaretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
58449-06-2
Role
alias
Source
HERB_v2
Preferred
No
Name
58449-06-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9915
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9915
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50207148
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50207148
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 241906
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 241906
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VZ5C9UL7V1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VZ5C9UL7V1
Role
alias
Source
itcmdb_public
Preferred
No
Name
VZ5C9UL7V1
Role
alias
Source
HERB_v2
Preferred
No
Name
VZ5C9UL7V1
Role
alias
Source
itcmdb_public
Preferred
No
Name
管紫玉盘; 尖紫玉盘*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN ZI YU PAN; JIAN ZI YU PAN; GUAN ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angola Uvaria*; Acuminate Uvaria*; AngoIa Uvaria*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl)-3-phenyl-1-propanone1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one58449-06-2CHEBI:9915DTXSID50207148NSC 241906UNII-VZ5C9UL7V1VZ5C9UL7V1管紫玉盘; 尖紫玉盘*GUAN ZI YU PAN; JIAN ZI YU PAN; GUAN ZI YU PANAngola Uvaria*; Acuminate Uvaria*; AngoIa Uvaria*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047658
Npass
NPC251681
Tcmid
22274
Tcm Id
2130921310
Pub Chem
73447
Tcmbank
TCMBANKIN005685TCMBANKIN054834
Etcm Ingredient
Uvaretin
Itcmdb Generated
ITX-INGREDIENT-0E1EA0788919ITX-INGREDIENT-D3AA03934EBA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7229
Jx
1.8819
Jy
1.94599
Bic
0.69954
Cic
1.08444
Phi
6.33554
Sic
0.77441
Log D
4.761
Sc 0
28
Sc 1
30
Sc 2
41
Alog P
4.957
Chi 0
20.0956
Chi 1
13.5072
Chi 2
11.7978
In Ch I
InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3
Mol Wt
378.4240000000001
Pmi X
220.062
Energy
54.87
Sc 3 C
9
Sc 3 P
54
Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
Zagreb
142
Chi 3 C
1.6842
Chi 3 P
10.0327
Chi V 0
15.553
Chi V 1
8.96691
Chi V 2
6.51437
Kappa 1
22.68
Kappa 2
10.8578
Kappa 3
5.79561
Mol Log P
4.218300000000004
Sc 3 Ch
0
Alog P Mr
107.066
Chi 3 Ch
0
Dipole X
-1.2101
Dipole Y
2.65729
Dipole Z
0.00033
Iac Mean
1.36867
In Ch Ikey
LQHGGFQNRNEFIG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
管紫玉盘; 尖紫玉盘*
Chi V 3 C
0.68689
Chi V 3 P
4.68721
Es Sum D O
12.83
Es Sum T N
0
E Adj Equ
396.151
E Adj Mag
521.319
Hba Count
2
Hbd Count
3
Iac Total
68.4337
Jurs Rasa
0.76831
Jurs Rncg
0.15553
Jurs Rncs
7.09942
Jurs Rpcg
0.25356
Jurs Rpcs
2.08222
Jurs Rpsa
0.23168
Jurs Sasa
592.88
Jurs Tasa
455.518
Jurs Tpsa
137.361
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
110.627
Shadow Xz
50.9364
Shadow Yz
28.0818
Shadow Nu
5.2072
Tcm Name2
GUAN ZI YU PAN; JIAN ZI YU PAN; GUAN ZI YU PAN
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8771.mol2
Reference
658, 4261
Chi V 3 Ch
0
Dipole Mag
2.91985
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
31.083
Es Sum Ss O
5.218
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9185
Kappa 2 Am
8.90603
Kappa 3 Am
4.54555
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
17.564
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.411
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.281
Es Sum S Ch3
1.379
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-323.337
Jurs Dpsa 3
71.0358
Jurs Fnsa 1
0.77268
Jurs Fnsa 2
-1.79152
Jurs Fnsa 3
-0.10776
Jurs Fpsa 1
0.22731
Jurs Fpsa 2
0.15061
Jurs Fpsa 3
0.01206
Jurs Pnsa 1
458.108
Jurs Pnsa 2
-1062.15
Jurs Pnsa 3
-63.8854
Jurs Ppsa 1
134.772
Jurs Ppsa 3
7.1504
Jurs Wnsa 1
271.603
Jurs Wnsa 2
-629.728
Jurs Wnsa 3
-37.8764
Jurs Wpsa 1
79.9034
Jurs Wpsa 3
4.23932
Num Pi Bonds
0
Tcm Name En
Angola Uvaria*; Acuminate Uvaria*; AngoIa Uvaria*
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.791
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
5
Num H Donors
3
Admet Alog P98
4.957
Admet Ext Ppb
6.30871
Drug Likeness
0.536
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
28
Rad Of Gyration
4.35854
Shadow Xyfrac
0.61643
Shadow Xzfrac
0.84394
Shadow Yzfrac
0.81481
Strain Energy
44.17
Es Count Ss Ch2
3
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
378.147
Molecular Sasa
609.693
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.728
Shadow Ylength
10.1231
Shadow Zlength
3.4045
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
Molecular Savol
538.473
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.732991
Admet Solubility
-4.623
Canonical Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3
Herb Alias Names
58449-06-21-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one1-(2,4-Dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl)-3-phenyl-1-propanoneVZ5C9UL7V1CHEBI:9915UNII-VZ5C9UL7V1NSC 241906NSC-241906DTXSID50207148
Minimized Energy
10.7
Molecular Weight
378.150
Molecular Volume
294.29
Molecular Weight
378.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H22O5
Molecular Formula
C23H22O5
Molecular Formula
C23H22O5
Num Rotatable Bonds
7
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.903
Admet Ext Hepatotoxic
-1.34324
Admet Unknown Alog P98
0
Molecular Surface Area
384.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.255
Admet Ext Ppb Applicability#Md
11.3831
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.6177
Admet Ext Ppb Applicability#Mdpvalue
0.297958
Molecular Fractional Polar Surface Area
0.226
Admet Ext Hepatotoxic Applicability#Md
12.1061
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000104
Quantitative Estimate Of Drug Likeness（Qed）
0.536