ITCMDBv1
IngredientID 5454

4-(1,2,3-trihydroxypropyl)-2,6-dimethoxy-phenyl-1-o-beta-d-glucopyranoside

C17H26O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5454
Core Entity Id
9253
Source Entity Count
1
Preferred Name
4-(1,2,3-trihydroxypropyl)-2,6-dimethoxy-phenyl-1-o-beta-d-glucopyranoside
Name En
Pubchem Id
16681198
Smiles Canonical
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(C(CO)O)O
Molecular Formula
C17H26O11
Molecular Weight
406.3840
Inchikey
VIKGCVPVRTWXMM-RYUTVSPOSA-N
Inchi
InChI=1S/C17H26O11/c1-25-9-3-7(12(21)8(20)5-18)4-10(26-2)16(9)28-17-15(24)14(23)13(22)11(6-19)27-17/h3-4,8,11-15,17-24H,5-6H2,1-2H3/t8-,11-,12-,13-,14+,15-,17+/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]([C@@H](CO)O)O
Cas Id
Ob Score
Mol Logp
-2.7309
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4-(1,2,3-trihydroxypropyl)-2,6-dimethoxy-phenyl-1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(1,2,3-trihydroxypropyl)-2,6-dimethoxy-phenyl-1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL227740
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL227740
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL227740

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009812
Npass
NPC48863
Tcmid
21824
Sym Map
SMIT18024
Pub Chem
16681198

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H26O11/c1-25-9-3-7(12(21)8(20)5-18)4-10(26-2)16(9)28-17-15(24)14(23)13(22)11(6-19)27-17/h3-4,8,11-15,17-24H,5-6H2,1-2H3/t8-,11-,12-,13-,14+,15-,17+/m1/s1
Mol Wt
406.3840000000001
Mol Log P
-2.730899999999997
In Ch Ikey
VIKGCVPVRTWXMM-RYUTVSPOSA-N
Num Hdonors
7
Drug Likeness
0.238
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]([C@@H](CO)O)O
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C(C(CO)O)O
Herb Alias Names
CHEMBL227740
Molecular Formula
C17H26O11
Num Rotatable Bonds
8