ITCMDBv1
IngredientID 31298

Quercetin-3-o-(2'',6''-alpha-l-dirhamnopyranosyl)-beta-d-galactopyranoside

C33H40O20

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31298
Core Entity Id
37974
Source Entity Count
1
Preferred Name
Quercetin-3-o-(2'',6''-alpha-l-dirhamnopyranosyl)-beta-d-galactopyranoside
Name En
Pubchem Id
162947902
Smiles Canonical
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C33H40O20
Molecular Weight
757.0000
Inchikey
HKNBJSRIYRDSLB-CYQLXRADSA-N
Inchi
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10+,17+,19-,20+,21-,23+,24-,25-,26+,27-,30+,31+,32+,33-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-2.0000
Num H Donors
12
Num H Acceptors
20
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
324.0000
Molecular Volume
458.0000
Alogp
-2.0000

Names

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

Name
Quercetin-3-o-(2'',6''-alpha-l-dirhamnopyranosyl)-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-(2'',6''-alpha-l-dirhamnopyranosyl)-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin 3-O-(2,6-alpha -L-dirhamnopyranosyl)-beta -Dgalactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetin 3-O-(2,6-alpha -L-dirhamnopyranosyl)-beta -Dgalactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

quercetin 3-O-(2,6-alpha -L-dirhamnopyranosyl)-beta -Dgalactopyranoside乌梅(绿萼梅)Prunus mume (Sieb.) Sieb. et Zucc.14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041545
Tcmid
18336
Tcmbank
TCMBANKIN017897
Etcm Ingredient
quercetin 3-O-(2,6-alpha -L-dirhamnopyranosyl)-beta -Dgalactopyranoside
Itcmdb Generated
ITX-INGREDIENT-0A9257927186ITX-INGREDIENT-90517657A1EC

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-2
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(OC([H])([H])[C@@]([H])(O[C@@]([H])(OC2=C(c3c([H])c(O[H])c(O[H])c([H])c3[H])Oc4c(c(O[H])c([H])c(O[H])c4[H])C2=O)[C@]([H])(O[C@@]5([H ])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]6([H])O[H])[C@]6([H])O[H])[C@]1([H])O[H]
37 Flag
37
C Count
33
N Count
0
O Count
20
P Count
0
S Count
0
Tcm Name
乌梅(绿萼梅)
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/quercetin 3-O-(2,6-alpha -L-dirhamnopyranosyl)-beta -Dgalactopyranoside.mol2
Tcm Name En
Prunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
12
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Num H Acceptors
20
Molecular Weight
756.210
Molecular Volume
458
Molecular Weight
757
Molecular Formula
C33H40O20
Molecular Formula
C33H40O20
Molecular Formula
C33H40O20
Num Rotatable Bonds
8
Molecular Polar Surface Area
324
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.103