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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23073
- Core Entity Id
- 28834
- Source Entity Count
- 1
- Preferred Name
- Isouvaretin
- Name En
- Pubchem Id
- 151670
- Smiles Canonical
- COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O
- Molecular Formula
- C23H22O5
- Molecular Weight
- 378.4240
- Inchikey
- WKYGVDYQMIWYES-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)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(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O
- Cas Id
- 61463-03-4
- Ob Score
- 1.0060
- 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
Isouvaretin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isouvaretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isouvaretin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isouvaretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isouvaretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propanone, 1-(4,6-dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 1-(4,6-dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 1-(4,6-dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4,6-dihydroxy-3-(2-hydroxybenzyl)-2-methoxy-phenyl]-3-phenyl-propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxy-phenyl]-3-phenyl-propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl]-3-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl]-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
61463-03-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
61463-03-4
Role
alias
Source
TCMBank
Preferred
No
Name
61463-03-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L46SX
Role
alias
Source
TCMBank
Preferred
No
Name
C09759
Role
alias
Source
HERB_v2
Preferred
No
Name
C09759
Role
alias
Source
TCMBank
Preferred
No
Name
C09759
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHAMUVARITIN II
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHAMUVARITIN II
Role
alias
Source
HERB_v2
Preferred
No
Name
CHAMUVARITIN II
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6068
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6068
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6068
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5274935
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5274935
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamuvarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chamuvarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamuvarin
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60210406
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12120467
Role
alias
Source
TCMBank
Preferred
No
Name
NSC295674
Role
alias
Source
TCMBank
Preferred
No
Name
isouvaretin
Role
alias
Source
TCMBank
Preferred
No
Name
管紫玉盘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AngoIa Uvaria*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone1-Propanone, 1-(4,6-dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-[4,6-dihydroxy-3-(2-hydroxybenzyl)-2-methoxy-phenyl]-3-phenyl-propan-1-one1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxy-phenyl]-3-phenyl-propan-1-one1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl]-3-phenylpropan-1-one61463-03-4AC1L46SXC09759CHAMUVARITIN IICHEBI:6068CHEMBL5274935ChamuvarinDTXSID60210406LMPK12120467NSC295674管紫玉盘GUAN ZI YU PANAngoIa Uvaria*
Cross References
Trusted external identifiers retained for this final record.
Cas
61463-03-4
Herb
HBIN031330
Npass
NPC183870
Tcmid
11748
Tcmsp
MOL009397
Sym Map
SMIT10532SMIT16095
Tcm Id
2021823034230353320
Pub Chem
151670
Tcmbank
TCMBANKIN015918TCMBANKIN056266
Etcm Ingredient
Isouvaretin
Itcmdb Generated
ITX-INGREDIENT-1B74CAAE0CEAITX-INGREDIENT-A9E3462D2192
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62451
Jx
1.89272
Jy
1.95774
Bic
0.68105
Cic
1.18283
Phi
6.33554
Sic
0.75395
Log D
4.437
Sc 0
28
Sc 1
30
Sc 2
41
Alog P
4.957
Chi 0
20.0956
Chi 1
13.5072
Chi 2
11.8198
In Ch I
InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)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
187.708
Cas Id
61463-03-4
Energy
102.62
Sc 3 C
9
Sc 3 P
54
Smiles
COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O
Zagreb
142
Chi 3 C
1.69687
Chi 3 P
9.92337
Chi V 0
15.553
Chi V 1
8.96691
Chi V 2
6.51588
Kappa 1
22.68
Kappa 2
10.8578
Kappa 3
5.79561
Mol Log P
4.218300000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.066
Chi 3 Ch
0
Dipole X
-0.42203
Dipole Y
-0.26894
Dipole Z
-0.00064
Iac Mean
1.36867
In Ch Ikey
WKYGVDYQMIWYES-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.0061.0062927411.006293
Suppress
1
Tcm Name
管紫玉盘
Chi V 3 C
0.68765
Chi V 3 P
4.66528
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
0.75339
Jurs Rncg
0.15552
Jurs Rncs
6.732
Jurs Rpcg
0.25345
Jurs Rpcs
1.83645
Jurs Rpsa
0.2466
Jurs Sasa
573.523
Jurs Tasa
432.09
Jurs Tpsa
141.433
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
110.388
Shadow Xz
52.4423
Shadow Yz
25.7046
Shadow Nu
5.30107
Tcm Name2
GUAN ZI YU PAN
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/4558.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.50043
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
30.673
Es Sum Ss O
5.4
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
17.471
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.65
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
1.385
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-343.107
Jurs Dpsa 3
71.8157
Jurs Fnsa 1
0.79912
Jurs Fnsa 2
-1.85303
Jurs Fnsa 3
-0.11423
Jurs Fpsa 1
0.20087
Jurs Fpsa 2
0.13315
Jurs Fpsa 3
0.01099
Jurs Pnsa 1
458.315
Jurs Pnsa 2
-1062.75
Jurs Pnsa 3
-65.5093
Jurs Ppsa 1
115.208
Jurs Ppsa 3
6.30639
Jurs Wnsa 1
262.855
Jurs Wnsa 2
-609.514
Jurs Wnsa 3
-37.5711
Jurs Wpsa 1
66.0745
Jurs Wpsa 3
3.61686
Num Pi Bonds
0
Tcm Name En
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
0.868
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
6.33989
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
4.33887
Shadow Xyfrac
0.65115
Shadow Xzfrac
0.84493
Shadow Yzfrac
0.80378
Strain Energy
83.6
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
18.1389
Shadow Ylength
9.34596
Shadow Zlength
3.42174
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O
Molecular Savol
538.473
Molecule Weight
378.45
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.638763
Admet Solubility
-4.65
Canonical Smiles
COC1=C(C(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O)CC3=CC=CC=C3O
Herb Alias Names
61463-03-41-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl]-3-phenylpropan-1-oneChamuvarin1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone1-Propanone, 1-(4,6-dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-CHAMUVARITIN IIC09759CHEBI:6068CHEMBL5274935
Minimized Energy
19.02
Molecular Weight
378.150
Molecular Volume
294.29
Molecular Weight
378.42
Molecule Formula
C23H22O5
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
Link Ingredient Id
10532.0
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
-4.968
Admet Ext Hepatotoxic
-0.930893
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)
0.044
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