ITCMDBv1
IngredientID 26951

Myricetin-3-o-beta-d-galactopyranoside

C21H20O13

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26951
Core Entity Id
33150
Source Entity Count
1
Preferred Name
Myricetin-3-o-beta-d-galactopyranoside
Name En
Pubchem Id
5491408
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C21H20O13
Molecular Weight
480.3780
Inchikey
FOHXFLPXBUAOJM-MGMURXEASA-N
Inchi
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
Cas Id
15648-86-9
Ob Score
2.6836
Mol Logp
-0.8333
Num H Donors
9
Num H Acceptors
13
Num Rotatable Bonds
4
Drug Likeness
0.2080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Myricetin-3-O-Beta-D-Galactopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-Beta-D-Galactopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-o-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myricetin-3-o-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
myricetin 3-o-beta-d-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
myricetin-3-O-beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15648-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
15648-86-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75815
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75815
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462244
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462244
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000183
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000183
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 3-O-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-O-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 3-O-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myricetin 3-O-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
myricetin-3-O-beta-D-galactopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
myricetin-3-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricetin-3-o-β-d-galactopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

myricetin 3-o-beta-d-galactopyranoside15648-86-95,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneCHEBI:75815CHEMBL462244MEGxp0_000183Myricetin 3-O-galactosideMyricetin 3-galactosidemyricetin-3-galactosidemyricetin-3-o-β-d-galactopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
15648-86-9
Herb
HBIN036113HBIN036114
Npass
NPC19388
Tcmid
15168
Tcmsp
MOL009801
Sym Map
SMIT10885
Tcm Id
1086210863
Pub Chem
5491408
Tcmbank
TCMBANKIN058077
Etcm Ingredient
myricetin-3-O-beta-D-galactopyranoside
Itcmdb Generated
ITX-INGREDIENT-900390542B2A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
Mol Wt
480.3780000000001
Cas Id
15648-86-9
Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-0.8332999999999995
Version
v1,v2
In Ch Ikey
FOHXFLPXBUAOJM-MGMURXEASA-N
Ob Score
2.6836198772.683622.684
Suppress
0
Num Hdonors
9
Drug Likeness
0.208
Num Hacceptors
13
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
Molecule Weight
480.41
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Myricetin 3-O-galactoside15648-86-9Myricetin 3-galactosidemyricetin-3-galactosideMyricetin 3-O-beta-D-galactopyranoside5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneCHEBI:75815Myricetin3-O-galactosideCHEMBL462244MEGxp0_000183
Molecular Weight
480.090
Molecular Weight
480.4 g/mol
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.208