IngredientID 740
2,4-dihydroxy-1,4-benzoxazin-3-one-2-o-beta-d-glucopyranoside
C14H17NO9
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
- 740
- Core Entity Id
- 4015
- Source Entity Count
- 1
- Preferred Name
- 2,4-dihydroxy-1,4-benzoxazin-3-one-2-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 56776260
- Smiles Canonical
- C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C14H17NO9
- Molecular Weight
- 343.2880
- Inchikey
- OUSLYTBGQGKTME-PUOUXSMHSA-N
- Inchi
- InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14+/m1/s1
- Isomeric Smiles
- C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0562
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dihydroxy-1,4-benzoxazin-3-one-2-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-dihydroxy-1,4-benzoxazin-3-one-2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dihydroxy-1,4-benzoxazin-3-one-2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
155835-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
155835-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735695
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735695
Role
alias
Source
HERB_v2
Preferred
No
Name
GDIMBOA
Role
alias
Source
HERB_v2
Preferred
No
Name
GDIMBOA
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385947-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385947-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-O--beta-D-Glucopyranosyl-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-2-o-beta-d-glucopyranosyl-5-hydroxy-2h-1,4-benzoxazin-3(4h)-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
SCHEMBL912900
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-Dihydroxy-1,4-benzoxazin-3-one-2-O--beta-D-glucopyranoside(2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one155835-54-4AKOS040735695GDIMBOANCGC00385947-01NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside(2R)-2-O--beta-D-Glucopyranosyl-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one(2r)-2-o-beta-d-glucopyranosyl-5-hydroxy-2h-1,4-benzoxazin-3(4h)-oneSCHEMBL912900
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004312HBIN006384
Npass
NPC1136
Tcmid
57658665
Pub Chem
5677626066840962
Etcm Ingredient
2,4-Dihydroxy-1,4-benzoxazin-3-one-2-O--beta-D-glucopyranoside(2R)-2-O--beta-D-Glucopyranosyl-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one
Itcmdb Generated
ITX-INGREDIENT-DBC19B0CDCC3ITX-INGREDIENT-F3C3EA646A12
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14+/m1/s1
Mol Wt
343.2880000000001
Mol Log P
-2.056199999999999
In Ch Ikey
OUSLYTBGQGKTME-PUOUXSMHSA-N
Num Hdonors
5
Drug Likeness
0.391
Num Hacceptors
9
Isomeric Smiles
C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
GDIMBOANCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside155835-54-4AKOS040735695NCGC00385947-01(2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
Molecular Weight
343.090
Molecular Formula
C14H17NO9
Molecular Formula
C14H17NO9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.391