ITCMDBv1
IngredientID 31377

Quercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside]

C27H30O17

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31377
Core Entity Id
38063
Source Entity Count
1
Preferred Name
Quercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside]
Name En
Pubchem Id
101683504
Smiles Canonical
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
Molecular Formula
C27H30O17
Molecular Weight
626.5200
Inchikey
RAMYMBNTEMMDSX-IKQCVBCTSA-N
Inchi
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/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)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.7147
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
7
Drug Likeness
0.1190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Quercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-[beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
171828-58-3
Role
alias
Source
HERB_v2
Preferred
No
Name
171828-58-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3-[(3-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3-[(3-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001108536
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001108536
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

171828-58-32-(3,4-Dihydroxyphenyl)-3-[(3-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-oneDTXSID001108536

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041636
Npass
NPC249244
Tcmid
18348
Pub Chem
101683504

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m1/s1
Mol Wt
626.5200000000007
Mol Log P
-2.7147
In Ch Ikey
RAMYMBNTEMMDSX-IKQCVBCTSA-N
Num Hdonors
11
Drug Likeness
0.119
Num Hacceptors
17
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)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
Herb Alias Names
DTXSID001108536171828-58-32-(3,4-Dihydroxyphenyl)-3-[(3-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
Molecular Formula
C27H30O17
Num Rotatable Bonds
7