ITCMDBv1
IngredientID 36386

Veronicoside

C22H26O11

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: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36386
Core Entity Id
43638
Source Entity Count
1
Preferred Name
Veronicoside
Name En
Pubchem Id
13848081
Smiles Canonical
C1=CC=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula
C22H26O11
Molecular Weight
466.4390
Inchikey
GOHHRVCULPSXEU-RWORTQBESA-N
Inchi
InChI=1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
Isomeric Smiles
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-1.7256
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.2390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Veronicoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Veronicoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veronicoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Veronicoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Veronicoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
veronicoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
50981-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
50981-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734816
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734816
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901345781
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901345781
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385339-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385339-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385339-01_C22H26O11_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-(benzoyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385339-01_C22H26O11_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-(benzoyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veronicoside, >=95% (LC/MS-ELSD)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veronicoside, >=95% (LC/MS-ELSD)
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1aS)-6alpha-Benzoyloxy-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1aS)-6alpha-Benzoyloxy-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

50981-09-4AKOS040734816DTXSID901345781NCGC00385339-01NCGC00385339-01_C22H26O11_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-(benzoyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-ylVeronicoside, >=95% (LC/MS-ELSD)[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoate[(1aS)-6alpha-Benzoyloxy-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047852
Npass
NPC246244
Tcmid
22399
Sym Map
SMIT27401
Pub Chem
13848081
Tcmbank
TCMBANKIN043286
Etcm Ingredient
Veronicoside
Itcmdb Generated
ITX-INGREDIENT-3EF07407957EITX-INGREDIENT-A8896FAD7693

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1
Mol Wt
466.4390000000002
Smiles
C1=CC=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-1.725599999999999
Version
v2
In Ch Ikey
GOHHRVCULPSXEU-RWORTQBESA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22415.mol2
Reference
660, 4211
Num Hdonors
5
Drug Likeness
0.239
Num Hacceptors
11
Isomeric Smiles
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
50981-09-4[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] benzoate[(1aS)-6alpha-Benzoyloxy-1a,1balpha,2,5aalpha,6,6abeta-hexahydro-1a-hydroxymethyloxireno[4,5]cyclopenta[1,2-c]pyran-2alpha-yl]beta-D-glucopyranosideDTXSID901345781AKOS040734816Veronicoside, >=95% (LC/MS-ELSD)NCGC00385339-01NCGC00385339-01_C22H26O11_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-(benzoyloxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl
Molecular Weight
466.150
Molecular Weight
466.4 g/mol
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.167
Quantitative Estimate Of Drug Likeness（Qed）
0.239