ITCMDBv1
IngredientID 23085

Isovitexin 2''-o-(6'''-(e)-feruloyl)glucoside-4'-o-glucoside

C43H48O23

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23085
Core Entity Id
28848
Source Entity Count
1
Preferred Name
Isovitexin 2''-o-(6'''-(e)-feruloyl)glucoside-4'-o-glucoside
Name En
Pubchem Id
44257786
Smiles Canonical
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
Molecular Formula
C43H48O23
Molecular Weight
932.8340
Inchikey
NKQNBGQKLCZRCJ-FQPJMIMTSA-N
Inchi
InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25?,26?,27?,31-,32-,33-,35+,36+,37+,38?,39?,40+,41?,42-,43+/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.6325
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
13
Drug Likeness
0.0480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside-4'-O-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovitexin 2''-o-(6'''-(e)-feruloyl)glucoside-4'-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isovitexin 2''-o-(6'''-(e)-feruloyl)glucoside-4'-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isovitexin 2''-o-(6'''-(e)-feruloyl)glucoside-4'-o-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110330
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110330
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucosideLMPK12110330

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031347
Tcmid
11773
Pub Chem
44257786
Tcmbank
TCMBANKIN040679
Etcm Ingredient
Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside-4'-O-glucoside
Itcmdb Generated
ITX-INGREDIENT-7D0AE1E6B6F9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25?,26?,27?,31-,32-,33-,35+,36+,37+,38?,39?,40+,41?,42-,43+/m1/s1
Mol Wt
932.8340000000009
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
Mol Log P
-2.632499999999999
In Ch Ikey
NKQNBGQKLCZRCJ-FQPJMIMTSA-N
Mol2 Path
/TCM_database/2007_3d_all/11776.mol2
Reference
5181
Num Hdonors
13
Drug Likeness
0.048
Num Hacceptors
23
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
Herb Alias Names
Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucosideLMPK12110330
Molecular Weight
932.260
Molecular Weight
932.8 g/mol
Molecular Formula
C43H48O23
Molecular Formula
C43H48O23
Molecular Formula
C43H48O23
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.048