ITCMDBv1
IngredientID 19976

Genistein 7-o-beta-d-glucopyranoside-4'-o-[(alpha-l-rhamnopyranosyl)-(1→2)-beta-d-glucopyrano-side]

C33H40O19

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19976
Core Entity Id
25383
Source Entity Count
1
Preferred Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-[(alpha-l-rhamnopyranosyl)-(1→2)-beta-d-glucopyrano-side]
Name En
Pubchem Id
101482793
Smiles Canonical
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Molecular Formula
C33H40O19
Molecular Weight
740.6640
Inchikey
UASJMPGIQWUWBA-KKGIKORYSA-N
Inchi
InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)30(22(18)40)52-33-27(45)29(20(38)11(2)47-33)51-32-26(44)24(42)21(39)17(9-34)50-32/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31-,32-,33-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.8920
Num H Donors
11
Num H Acceptors
19
Num Rotatable Bonds
8
Drug Likeness
0.1100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Genistein 7-O--beta-D-glucopyranoside-4'-O-[(-alpha-L-rhamnopyranosyl)-(1->2)--beta-D-glucopyranoside]
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-[(alpha-l-rhamnopyranosyl)-(1→2)-beta-d-glucopyrano-side]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-[(alpha-l-rhamnopyranosyl)-(1→2)-beta-d-glucopyrano-side]
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Genistein 7-O--beta-D-glucopyranoside-4'-O-[(-alpha-L-rhamnopyranosyl)-(1->2)--beta-D-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027464
Tcmid
8280
Pub Chem
101482793
Etcm Ingredient
Genistein 7-O--beta-D-glucopyranoside-4'-O-[(-alpha-L-rhamnopyranosyl)-(1->2)--beta-D-glucopyranoside]
Itcmdb Generated
ITX-INGREDIENT-C1123E070E55

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)30(22(18)40)52-33-27(45)29(20(38)11(2)47-33)51-32-26(44)24(42)21(39)17(9-34)50-32/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31-,32-,33-/m0/s1
Mol Wt
740.6640000000007
Mol Log P
-2.891999999999996
In Ch Ikey
UASJMPGIQWUWBA-KKGIKORYSA-N
Num Hdonors
11
Drug Likeness
0.11
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Molecular Weight
740.220
Molecular Formula
C33H40O19
Molecular Formula
C33H40O19
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.101