ITCMDBv1
IngredientID 31347

Quercetin-3-o-alpha-l-rhamnopyranoside

C21H20O11

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31347
Core Entity Id
38029
Source Entity Count
1
Preferred Name
Quercetin-3-o-alpha-l-rhamnopyranoside
Name En
Pubchem Id
40486293
Smiles Canonical
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
OXGUCUVFOIWWQJ-OQCXDQQJSA-N
Inchi
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18+,21-/m0/s1
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.4887
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2760
Polar Surface Area
186.3600
Molecular Volume
333.7300
Alogp
0.5890

Names

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

Name
Quercetin-3-O-Alpha-L-Rhamnopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-alpha-L-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin-3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-3-O-L-RP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-3-O-L-RP
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3-o-α-L- rhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin 3-o-alpha-l-rhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin-3-O-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA
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

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneQ-3-O-L-RPQuercetin-3-o-α-L- rhamnopyranosidequercetin 3-o-alpha-l-rhamnopyranosidequercetin-3-O-rhamnopyranoside儿茶ER CHA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041596
Tcmid
318863383435546
Sym Map
SMIT26398
Tcm Id
1149611497
Pub Chem
404862936325794
Tcmbank
TCMBANKIN046078TCMBANKIN019979
Etcm Ingredient
Quercetin-3-O-alpha-L-rhamnopyranosidequercetin-3-O-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-AFE384326EB2ITX-INGREDIENT-E7B471D2D621ITX-INGREDIENT-7BA236E8E269ITX-INGREDIENT-E9ED472BED0D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.92922
Jx
1.7357
Jy
1.85139
Bic
0.72411
Cic
1.07077
Phi
5.95819
Sic
0.78584
Log D
0.566
Sc 0
32
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
0.589
Chi 0
23.3171
Chi 1
15.0783
Chi 2
14.6276
In Ch I
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18+,21-/m0/s1
Mol Wt
448.3800000000001
Pmi X
621.792
Energy
38.18
Sc 3 C
15
Sc 3 P
73
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Zagreb
176
37 Flag
37
Chi 3 C
2.88456
Chi 3 P
12.8815
Chi V 0
16.537
Chi V 1
9.49604
Chi V 2
7.43018
C Count
21
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
4.89772
Mol Log P
0.4887000000000004
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
106.315
Chi 3 Ch
0
Dipole X
1.83338
Dipole Y
6.85008
Dipole Z
0.06707
Iac Mean
1.53253
In Ch Ikey
OXGUCUVFOIWWQJ-OQCXDQQJSA-N
Is Chiral
0
Suppress
0
Tcm Name
儿茶
Chi V 3 C
1.07587
Chi V 3 P
5.19765
Es Sum D O
13.226
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.46738
Jurs Rncg
0.09754
Jurs Rncs
3.99234
Jurs Rpcg
0.13133
Jurs Rpcs
0.82472
Jurs Rpsa
0.53261
Jurs Sasa
598.405
Jurs Tasa
279.687
Jurs Tpsa
318.718
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
117.478
Shadow Xz
50.5138
Shadow Yz
47.0064
Shadow Nu
3.04457
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/7214.mol2
Reference
433
Chi V 3 Ch
0
Dipole Mag
7.0915
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
69.586
Es Sum Ss O
16.63
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.42256
Kappa 3 Am
4.01558
Num Hdonors
7
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.51
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.45
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.745
Es Sum S Ch3
1.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.582
Jurs Dpsa 3
130.756
Jurs Fnsa 1
0.81716
Jurs Fnsa 2
-3.24708
Jurs Fnsa 3
-0.19747
Jurs Fpsa 1
0.18283
Jurs Fpsa 2
0.31126
Jurs Fpsa 3
0.02104
Jurs Pnsa 1
488.994
Jurs Pnsa 2
-1943.07
Jurs Pnsa 3
-118.165
Jurs Ppsa 1
109.411
Jurs Ppsa 3
12.5911
Jurs Wnsa 1
292.616
Jurs Wnsa 2
-1162.74
Jurs Wnsa 3
-70.7107
Jurs Wpsa 1
65.4723
Jurs Wpsa 3
7.53457
Num Pi Bonds
0
Tcm Name En
ER CHA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
189.799
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
7
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
-7.351
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.589
Admet Ext Ppb
-13.0449
Drug Likeness
0.276
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
3
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
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.90585
Shadow Xyfrac
0.53715
Shadow Xzfrac
0.65384
Shadow Yzfrac
0.65438
Strain Energy
37.06
Es Count Ss Ch2
0
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
448.101
Molecular Sasa
599.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3367
Shadow Ylength
14.2601
Shadow Zlength
5.03737
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Savol
531.424
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.452
Admet Solubility
-3.888
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneQ-3-O-L-RP
Minimized Energy
1.12
Molecular Weight
448.100
Molecular Volume
333.73
Molecular Weight
448.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.931
Admet Ext Hepatotoxic
0.413009
Admet Unknown Alog P98
0
Molecular Surface Area
403.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.517
Admet Ext Ppb Applicability#Md
12.9022
Fda Maximum Daily Dose (Fdamdd)
0.056
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1122
Admet Ext Ppb Applicability#Mdpvalue
0.007793
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
10.9604
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000233
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007025
Quantitative Estimate Of Drug Likeness（Qed）
0.276