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Herb: 11Ingredient: 1Links: 11
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52549
- Core Entity Id
- 95560
- Source Entity Count
- 1
- Preferred Name
- Dihydroquercetin
- Name En
- Pubchem Id
- 12309272
- Smiles Canonical
- O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O
- Molecular Formula
- C15H12O7
- Molecular Weight
- 304.2520
- Inchikey
- CXQWRCVTCMQVQX-MLCCFXAWSA-N
- Inchi
- InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.4790
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 127.4500
- Molecular Volume
- 220.8900
- Alogp
- 1.4790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroquercetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroquercetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydroquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水红花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
迎山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHAN HONG;MAN SHAN HONG;HUANG LIAN YA;TU FU LING;XIAN HE CAO GEN;Pinus maritime;BAI HUA YING SHAN HONG;BA DAN XING REN;XIAO YE HONG GUANG SHU;MAN SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fructus Polygoni Orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Korean Rhododendron ;Chinese Pistache;Dahurian Rhododendron;Glabrous Greenbrier;Japanese Agrimonia Root;Snow Azalea ;Amygdalate Apricot Seed;Small-leaf Knema;Snow Azalea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3,3',4',5,7-pentahydroxiflavanon
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
水红花子迎山红YING SHAN HONG;MAN SHAN HONG;HUANG LIAN YA;TU FU LING;XIAN HE CAO GEN;Pinus maritime;BAI HUA YING SHAN HONG;BA DAN XING REN;XIAO YE HONG GUANG SHU;MAN SHAN HONGFructus Polygoni OrientalisKorean Rhododendron ;Chinese Pistache;Dahurian Rhododendron;Glabrous Greenbrier;Japanese Agrimonia Root;Snow Azalea ;Amygdalate Apricot Seed;Small-leaf Knema;Snow Azalea8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal3,3',4',5,7-pentahydroxiflavanon
Cross References
Trusted external identifiers retained for this final record.
Pub Chem
12309272471
Tcmbank
TCMBANKIN046369TCMBANKIN055732TCMBANKIN057796
Etcm Ingredient
(±)-dihydroquercetinDihydroquercetin3,3',4',5,7-pentahydroxiflavanon
Itcmdb Generated
ITX-INGREDIENT-0A4F379AC44AITX-INGREDIENT-11C4483B02A0ITX-INGREDIENT-3B9490C1E39DITX-INGREDIENT-861591812A3EITX-INGREDIENT-B7F2F9BE6EE7ITX-INGREDIENT-F785B36EFD69
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57262
Jx
2.00157
Jy
2.10874
Bic
0.72113
Cic
0.8868
Phi
3.53193
Sic
0.80113
Log D
1.3391.451
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.479
Chi 0
16.0161
Chi 1
10.3799
Chi 2
10.0368
Pmi X
125.762138.853
Energy
37.4638.56
Sc 3 C
10
Sc 3 P
49
Smiles
c1(O[H])c(C(=O)[C@@]([H])(O[H])[C@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c([H])c(O[H])c1[H]c1(O[H])c([H])c([C@@]2([H])Oc(c([H])c(O[H])c([H])c3O[H])c3C(=O)[C@]2([H])O[H])c([H])c([H])c1O[H]
Zagreb
120
37 Flag
37
Chi 3 C
1.9612
Chi 3 P
8.61163
Chi V 0
11.094
Chi V 1
6.34999
Chi V 2
4.93372
C Count
15
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.16534
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.461
Chi 3 Ch
0
Dipole X
-1.093333.27596
Dipole Y
2.353943.74643
Dipole Z
0.008830.04094
Iac Mean
1.52056
Is Chiral
0
Suppress
0
Tcm Name
水红花子迎山红
Chi V 3 C
0.68733
Chi V 3 P
3.44985
Es Sum D O
12.2
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
5
Iac Total
51.6993
Jurs Rasa
0.432540.43443
Jurs Rncg
0.14888
Jurs Rncs
4.81764.97712
Jurs Rpcg
0.19726
Jurs Rpcs
1.143491.28643
Jurs Rpsa
0.565560.56745
Jurs Sasa
457.318459.223
Jurs Tasa
197.81199.501
Jurs Tpsa
259.508259.722
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.415881.4171
Shadow Xz
41.409841.4244
Shadow Yz
24.997326.795
Shadow Nu
3.364593.37399
Tcm Name2
YING SHAN HONG;MAN SHAN HONG;HUANG LIAN YA;TU FU LING;XIAN HE CAO GEN;Pinus maritime;BAI HUA YING SHAN HONG;BA DAN XING REN;XIAO YE HONG GUANG SHU;MAN SHAN HONG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2358.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/水红花子/Structure/dihydroquercetin.mol2
Reference
4, 6, 336, 411, 416
Chi V 3 Ch
0
Dipole Mag
3.902924.03398
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
48.107
Es Sum Ss O
5.473
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7926
Kappa 2 Am
5.25279
Kappa 3 Am
2.4523
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
5.847
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.611
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.768
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.546-324.451
Jurs Dpsa 3
101.768101.93
Jurs Fnsa 1
0.852640.85326
Jurs Fnsa 2
-2.18636-2.18793
Jurs Fnsa 3
-0.20492-0.20594
Jurs Fpsa 1
0.146730.14735
Jurs Fpsa 2
0.14810.14872
Jurs Fpsa 3
0.016690.01695
Jurs Pnsa 1
389.932391.837
Jurs Pnsa 2
-1004.74-999.858
Jurs Pnsa 3
-94.1003-94.1772
Jurs Ppsa 1
67.3858
Jurs Ppsa 3
7.667297.75263
Jurs Wnsa 1
178.323179.941
Jurs Wnsa 2
-457.253-461.401
Jurs Wnsa 3
-43.0689-43.213
Jurs Wpsa 1
30.816730.9451
Jurs Wpsa 3
3.520993.54542
Num Pi Bonds
0
Tcm Name En
Fructus Polygoni Orientalis Korean Rhododendron ;Chinese Pistache;Dahurian Rhododendron;Glabrous Greenbrier;Japanese Agrimonia Root;Snow Azalea ;Amygdalate Apricot Seed;Small-leaf Knema;Snow Azalea
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
130.308
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.751
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
1.479
Admet Ext Ppb
-10.3546
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
0
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
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.357633.38442
Shadow Xyfrac
0.656260.68116
Shadow Xzfrac
0.729930.7412
Shadow Yzfrac
0.705620.7267
Strain Energy
35.4335.57
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
304.058
Molecular Sasa
452.578
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.712813.8351
Shadow Ylength
8.63939.0469
Shadow Zlength
4.075624.10051
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
4
Molecular Savol
404.465
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.6928
Admet Solubility
-2.492
Minimized Energy
2.032.99
Molecular Weight
304.060
Molecular Volume
220.89222.94
Molecular Weight
304.252
Molecule Formula
C15H12O7
Num Macro Chains
0
Molecular Formula
C15H12O7
Molecular Formula
C15H12O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.457
Admet Ext Hepatotoxic
-0.639336
Admet Unknown Alog P98
0
Molecular Surface Area
272.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
11.9834
Fda Maximum Daily Dose (Fdamdd)
0.423
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9505
Admet Ext Ppb Applicability#Mdpvalue
0.098234
Molecular Fractional Polar Surface Area
0.467
Admet Ext Hepatotoxic Applicability#Md
10.7229
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000022e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014407
Quantitative Estimate Of Drug Likeness（Qed）
0.501