IngredientID 8108
7,4'-dimethoxy-8,3',5'-trihydroxy-6-o-beta-d-glucopyranosylisoflavone
C23H24O13
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8108
- Core Entity Id
- 12185
- Source Entity Count
- 1
- Preferred Name
- 7,4'-dimethoxy-8,3',5'-trihydroxy-6-o-beta-d-glucopyranosylisoflavone
- Name En
- Pubchem Id
- 11038496
- Smiles Canonical
- COC1=C(C=C(C=C1O)C2=COC3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
- Molecular Formula
- C23H24O13
- Molecular Weight
- 508.4320
- Inchikey
- APKDRIMLZJZHKZ-URAQMDAQSA-N
- Inchi
- InChI=1S/C23H24O13/c1-32-21-11(25)3-8(4-12(21)26)10-7-34-20-9(15(10)27)5-13(22(33-2)19(20)31)35-23-18(30)17(29)16(28)14(6-24)36-23/h3-5,7,14,16-18,23-26,28-31H,6H2,1-2H3/t14-,16-,17+,18-,23-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1O)C2=COC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2273
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,4'-dimethoxy-8,3',5'-trihydroxy-6-o-beta-d-glucopyranosylisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,4'-dimethoxy-8,3',5'-trihydroxy-6-o-beta-d-glucopyranosylisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012932
Tcmid
6294
Pub Chem
11038496
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O13/c1-32-21-11(25)3-8(4-12(21)26)10-7-34-20-9(15(10)27)5-13(22(33-2)19(20)31)35-23-18(30)17(29)16(28)14(6-24)36-23/h3-5,7,14,16-18,23-26,28-31H,6H2,1-2H3/t14-,16-,17+,18-,23-/m1/s1
Mol Wt
508.4320000000001
Mol Log P
-0.2272999999999996
In Ch Ikey
APKDRIMLZJZHKZ-URAQMDAQSA-N
Num Hdonors
7
Drug Likeness
0.23
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C(C=C1O)C2=COC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
Canonical Smiles
COC1=C(C=C(C=C1O)C2=COC3=C(C(=C(C=C3C2=O)OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
Molecular Formula
C23H24O13
Num Rotatable Bonds
6