ITCMDBv1
IngredientID 19978

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

C33H40O20

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19978
Core Entity Id
25386
Source Entity Count
1
Preferred Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-[(beta-d-glucopyranosyl)-(1→2)-beta-d-glucopyrano-side]
Name En
Pubchem Id
101553665
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)COC6C(C(C(CO6)O)O)O)O)O)O)O)O
Molecular Formula
C33H40O20
Molecular Weight
756.6630
Inchikey
DTFNGDAWYXYODA-AFJDIHHVSA-N
Inchi
InChI=1S/C33H40O20/c1-10-20(38)24(42)27(45)32(49-10)53-30-25(43)22(40)18(9-48-31-26(44)21(39)15(37)8-47-31)51-33(30)52-29-23(41)19-14(36)6-12(34)7-17(19)50-28(29)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21-,22+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.9208
Num H Donors
11
Num H Acceptors
20
Num Rotatable Bonds
9
Drug Likeness
0.1040
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-[(-beta-D-glucopyranosyl)-(1->2)--beta-D-glucopyranoside]
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-[(beta-d-glucopyranosyl)-(1→2)-beta-d-glucopyrano-side]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genistein 7-o-beta-d-glucopyranoside-4'-o-[(beta-d-glucopyranosyl)-(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-[(-beta-D-glucopyranosyl)-(1->2)--beta-D-glucopyranoside]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027466
Tcmid
183718279
Pub Chem
101553665
Etcm Ingredient
Genistein 7-O--beta-D-glucopyranoside-4'-O-[(-beta-D-glucopyranosyl)-(1->2)--beta-D-glucopyranoside]
Itcmdb Generated
ITX-INGREDIENT-A643744D667B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H40O20/c1-10-20(38)24(42)27(45)32(49-10)53-30-25(43)22(40)18(9-48-31-26(44)21(39)15(37)8-47-31)51-33(30)52-29-23(41)19-14(36)6-12(34)7-17(19)50-28(29)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3/t10-,15-,18+,20-,21-,22+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
Mol Wt
756.6630000000007
Mol Log P
-2.920799999999998
In Ch Ikey
DTFNGDAWYXYODA-AFJDIHHVSA-N
Num Hdonors
11
Drug Likeness
0.104
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)COC6C(C(C(CO6)O)O)O)O)O)O)O)O
Molecular Weight
756.210
Molecular Formula
C33H40O20
Molecular Formula
C33H40O20
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.093