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Herb: 3Ingredient: 1Target: 15Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2578
- Core Entity Id
- 6054
- Source Entity Count
- 1
- Preferred Name
- (2r,3s)-(+)-3',5-dihydroxy-4,7-dimethoxydihydroflavonol
- Name En
- Pubchem Id
- 5316762
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
- Molecular Formula
- C17H16O7
- Molecular Weight
- 332.3080
- Inchikey
- SVPNMFZMHPLGRR-IAGOWNOFSA-N
- Inchi
- InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
- Cas Id
- Ob Score
- 77.2378
- Mol Logp
- 1.7923
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7870
- Polar Surface Area
- 105.4500
- Molecular Volume
- 254.8400
- Alogp
- 1.9300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3S)-(+)-3',5-Dihydroxy-4 ,7-dimethoxydihydroflavonol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3S)-(+)-3',5-Dihydroxy-4 ,7-dimethoxydihydroflavonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S)-(+)-3',5-Dihydroxy-4',7-Dimethoxydihydroflavonol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2r,3s)-(+)-3',5-dihydroxy-4,7-dimethoxydihydroflavonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s)-(+)-3',5-dihydroxy-4,7-dimethoxydihydroflavonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S)-3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-di-o-methyldihydroquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
厚皮树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coromandel Lannea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S)-(+)-3',5-Dihydroxy-4 ,7-dimethoxydihydroflavonol(2R,3S)-(+)-3',5-Dihydroxy-4',7-Dimethoxydihydroflavonol(2R,3S)-3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chroman-4-one(2R,3S)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-chromanone4',7-di-o-methyldihydroquercetin厚皮树HOU PI SHUCoromandel Lannea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006469HBIN006470
Tcmid
25909
Tcmsp
MOL009519
Sym Map
SMIT10639SMIT18997
Pub Chem
5316762
Tcmbank
TCMBANKIN005227TCMBANKIN061500TCMBANKIN053340
Etcm Ingredient
(2R,3S)-(+)-3',5-Dihydroxy-4 ,7-dimethoxydihydroflavonol(2R,3S)-(+)-3',5-Dihydroxy-4',7-dimethoxydihydroflavonol
Itcmdb Generated
ITX-INGREDIENT-088DB779830DITX-INGREDIENT-81BC4C58D5E9ITX-INGREDIENT-FAD501F24F42ITX-INGREDIENT-41451E8F6776
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.95993
Jy
2.07726
Bic
0.77052
Cic
0.69812
Phi
4.461
Sic
0.84773
Log D
1.922
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
1.93
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.3969
In Ch I
InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17-/m1/s1
Mol Wt
332.308
Pmi X
158.765
Energy
41.46
Sc 3 C
10
Sc 3 P
53
Smiles
COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Zagreb
128
Chi 3 C
1.80762
Chi 3 P
9.32407
Chi V 0
13.0161
Chi V 1
7.12752
Chi V 2
5.29848
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
1.7923
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.999
Chi 3 Ch
0
Dipole X
0.47966
Dipole Y
3.04766
Dipole Z
1.94765
Iac Mean
1.49346
In Ch Ikey
SVPNMFZMHPLGRR-IAGOWNOFSA-N
Is Chiral
0
Ob Score
77.2378186677.23781977.238
Suppress
0
Tcm Name
厚皮树
Admet Bbb
-1.243
Chi V 3 C
0.67521
Chi V 3 P
3.87774
Es Sum D O
12.41
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
59.7388
Jurs Rasa
0.58962
Jurs Rncg
0.15028
Jurs Rncs
5.34619
Jurs Rpcg
0.18089
Jurs Rpcs
0.83012
Jurs Rpsa
0.41037
Jurs Sasa
505.478
Jurs Tasa
298.043
Jurs Tpsa
207.435
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.0812
Shadow Xz
47.5471
Shadow Yz
33.4245
Shadow Nu
2.74326
Tcm Name2
HOU PI SHU
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2393.mol2
Reference
739
Chi V 3 Ch
0
Dipole Mag
3.64852
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
30.142
Es Sum Ss O
15.7
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7182
Kappa 2 Am
6.40406
Kappa 3 Am
2.87901
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
7.153
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.491
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.67
Es Sum S Ch3
2.828
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-134.011
Jurs Dpsa 3
86.64
Jurs Fnsa 1
0.63255
Jurs Fnsa 2
-1.60683
Jurs Fnsa 3
-0.1474
Jurs Fpsa 1
0.36744
Jurs Fpsa 2
0.40443
Jurs Fpsa 3
0.02401
Jurs Pnsa 1
319.745
Jurs Pnsa 2
-812.214
Jurs Pnsa 3
-74.5032
Jurs Ppsa 1
185.734
Jurs Ppsa 3
12.1368
Jurs Wnsa 1
161.624
Jurs Wnsa 2
-410.557
Jurs Wnsa 3
-37.6598
Jurs Wpsa 1
93.8843
Jurs Wpsa 3
6.13489
Num Pi Bonds
0
Tcm Name En
Coromandel Lannea
Admet Psa 2 D
106.537
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.558
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
1.93
Admet Ext Ppb
-4.50328
Drug Likeness
0.787
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
2
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.48777
Shadow Xyfrac
0.61111
Shadow Xzfrac
0.63065
Shadow Yzfrac
0.63616
Strain Energy
36.67
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
332.09
Molecular Sasa
505.678
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3813
Shadow Ylength
10.0222
Shadow Zlength
5.2424
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Molecular Savol
447.837
Molecule Weight
332.33
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.77715
Admet Solubility
-2.999
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Minimized Energy
4.79
Molecular Weight
332.090
Molecular Volume
254.84
Molecular Weight
332.33
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.502
Admet Ext Hepatotoxic
-1.50365
Admet Unknown Alog P98
0
Molecular Surface Area
320.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
11.3027
Fda Maximum Daily Dose (Fdamdd)
0.820
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3976
Admet Ext Ppb Applicability#Mdpvalue
0.334813
Molecular Fractional Polar Surface Area
0.328
Admet Ext Hepatotoxic Applicability#Md
12.0292
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000143
Quantitative Estimate Of Drug Likeness（Qed）
0.787