ITCMDBv1
IngredientID 31324

Quercetin-3-o-(6''-malonyl)-d-galactoside

C24H22O15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31324
Core Entity Id
38002
Source Entity Count
1
Preferred Name
Quercetin-3-o-(6''-malonyl)-d-galactoside
Name En
Pubchem Id
71430793
Smiles Canonical
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
Molecular Formula
C24H22O15
Molecular Weight
550.4250
Inchikey
NBQPHANHNTWDML-YYYZAYPPSA-N
Inchi
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18+,20+,21-,24+/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.5133
Num H Donors
8
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1050
Polar Surface Area
249.9600
Molecular Volume
385.5300
Alogp
-0.1100

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Quercetin-3-O-(6''-malonyl)-D-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3-o-(6''-malonyl)-d-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-(6''-malonyl)-d-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin-3-o-(6''-malonyl)-d-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3-oxo-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-malonylgalactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-malonylgalactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-(6''-O-malonyl)-beta-D-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
罗布麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Apocynum venetum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
12.平抑肝阳药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
liver-yang calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3-oxo-propanoic acid3-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acidQuercetin 3-malonylgalactosideQuercetin 3-O-(6''-O-malonyl)-beta-D-galactoside罗布麻Apocynum venetum12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal12.平抑肝阳药(7-7)liver-yang calming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041571
Tcmid
18358
Pub Chem
71430793
Tcmbank
TCMBANKIN050335TCMBANKIN019776
Etcm Ingredient
Quercetin-3-O-(6''-malonyl)-D-galactosideQuercetin 3-O-(6''-O-malonyl)-beta-D-galactoside
Itcmdb Generated
ITX-INGREDIENT-B1868EFEBF26ITX-INGREDIENT-41B99F53BE7AITX-INGREDIENT-9D1F9939FAAC

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.17298
Jx
1.60444
Jy
1.72538
Bic
0.73204
Cic
1.11241
Phi
8.42434
Sic
0.78953
Log D
-2.216
Sc 0
39
Sc 1
42
Sc 2
62
Alog P
-0.11
Chi 0
28.5931
Chi 1
18.366
Chi 2
17.7225
In Ch I
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18+,20+,21-,24+/m1/s1
Mol Wt
550.4250000000004
Pmi X
762.916
Energy
46.32
Sc 3 C
17
Sc 3 P
82
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
Zagreb
208
37 Flag
37
Chi 3 C
3.51244
Chi 3 P
14.5625
Chi V 0
19.6232
Chi V 1
11.1587
Chi V 2
8.51704
C Count
24
Kappa 1
31.9252
Kappa 2
13.5333
Kappa 3
7.32421
Mol Log P
-0.5132999999999999
N Count
0
O Count
15
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
123.355
Chi 3 Ch
0
Dipole X
3.71998
Dipole Y
11.5491
Dipole Z
-2.6569
Iac Mean
1.55778
In Ch Ikey
NBQPHANHNTWDML-YYYZAYPPSA-N
Is Chiral
0
Tcm Name
罗布麻
Chi V 3 C
1.15949
Chi V 3 P
5.76192
Es Sum D O
35.659
Es Sum T N
0
E Adj Equ
647.428
E Adj Mag
862.32
Hba Count
7
Hbd Count
7
Iac Total
95.025
Jurs Rasa
0.36956
Jurs Rncg
0.07581
Jurs Rncs
2.64807
Jurs Rpcg
0.10943
Jurs Rpcs
0.92506
Jurs Rpsa
0.63043
Jurs Sasa
726.083
Jurs Tasa
268.336
Jurs Tpsa
457.748
Num Atoms
39
Num Bonds
42
Num Rings
4
Shadow Xy
140.912
Shadow Xz
67.8339
Shadow Yz
50.7522
Shadow Nu
3.77754
V Adj Equ
468.77
V Adj Mag
536.955
Mol2 Path
/TCM_database/2007_3d_all/18373.mol2
Reference
4029
Chi V 3 Ch
0
Dipole Mag
12.4209
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
79.434
Es Sum Ss O
21.378
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.7113
Kappa 2 Am
11.4432
Kappa 3 Am
5.99453
Num Hdonors
8
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
5.137
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.103
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.845
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
-387.464
Jurs Dpsa 3
174.077
Jurs Fnsa 1
0.76681
Jurs Fnsa 2
-3.91928
Jurs Fnsa 3
-0.20886
Jurs Fpsa 1
0.23318
Jurs Fpsa 2
0.57741
Jurs Fpsa 3
0.03089
Jurs Pnsa 1
556.773
Jurs Pnsa 2
-2845.72
Jurs Pnsa 3
-151.645
Jurs Ppsa 1
169.31
Jurs Ppsa 3
22.4314
Jurs Wnsa 1
404.264
Jurs Wnsa 2
-2066.23
Jurs Wnsa 3
-110.107
Jurs Wpsa 1
122.933
Jurs Wpsa 3
16.287
Num Pi Bonds
0
Tcm Name En
Apocynum venetum
Level1 Name
12.平肝息风药(15-15)
Level2 Name
12.平抑肝阳药(7-7)
Admet Psa 2 D
254.146
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
8
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.243
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
15
Num H Donors
8
Admet Alog P98
-0.11
Admet Ext Ppb
-14.5445
Drug Likeness
0.105
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
5
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 Hacceptors
14
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
39
Rad Of Gyration
4.56502
Shadow Xyfrac
0.47221
Shadow Xzfrac
0.63109
Shadow Yzfrac
0.64246
Strain Energy
42.53
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
550.096
Molecular Sasa
706.897
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.1502
Shadow Ylength
14.8092
Shadow Zlength
5.33421
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
liver-yang calming medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O
Molecular Savol
628.57
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
15
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.35103
Admet Solubility
-5.3
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O
Herb Alias Names
3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3-oxo-propanoic acidQuercetin 3-malonylgalactoside3-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid3-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
Minimized Energy
3.79
Molecular Weight
550.100
Molecular Volume
385.53
Molecular Weight
550.422
Num Macro Chains
0
Molecular Formula
C24H22O15
Molecular Formula
C24H22O15
Molecular Formula
C24H22O15
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
39
Num Explicit Bonds
42
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
405.304
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.116
Admet Ext Hepatotoxic
-4.77092
Admet Unknown Alog P98
0
Molecular Surface Area
491.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
15
Molecular Polar Surface Area
249.96
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.573
Admet Ext Ppb Applicability#Md
13.1917
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9572
Admet Ext Ppb Applicability#Mdpvalue
0.002852
Molecular Fractional Polar Surface Area
0.508
Admet Ext Hepatotoxic Applicability#Md
10.6827
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016181
Quantitative Estimate Of Drug Likeness（Qed）
0.105