IngredientID 8300
7-chloro-(2r)-2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one
C14H16ClNO8
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8300
- Core Entity Id
- 12397
- Source Entity Count
- 1
- Preferred Name
- 7-chloro-(2r)-2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one
- Name En
- Pubchem Id
- 637397
- Smiles Canonical
- C1=CC2=C(C=C1Cl)OC(C(=O)N2)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C14H16ClNO8
- Molecular Weight
- 361.7340
- Inchikey
- VMKDFEOKUWRINT-TWTZXXGESA-N
- Inchi
- InChI=1S/C14H16ClNO8/c15-5-1-2-6-7(3-5)22-14(12(21)16-6)24-13-11(20)10(19)9(18)8(4-17)23-13/h1-3,8-11,13-14,17-20H,4H2,(H,16,21)/t8-,9-,10+,11-,13+,14-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C=C1Cl)O[C@@H](C(=O)N2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1865
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Chloro-(2R)-2-O--beta-D-glucopyranosyl-2H-1,4-benzoxazin-3(4H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-chloro-(2r)-2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-chloro-(2r)-2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
7-Chloro-(2R)-2-O--beta-D-glucopyranosyl-2H-1,4-benzoxazin-3(4H)-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013136
Tcmid
3554
Pub Chem
637397
Etcm Ingredient
7-Chloro-(2R)-2-O--beta-D-glucopyranosyl-2H-1,4-benzoxazin-3(4H)-one
Itcmdb Generated
ITX-INGREDIENT-12D5BF2A8180
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16ClNO8/c15-5-1-2-6-7(3-5)22-14(12(21)16-6)24-13-11(20)10(19)9(18)8(4-17)23-13/h1-3,8-11,13-14,17-20H,4H2,(H,16,21)/t8-,9-,10+,11-,13+,14-/m1/s1
Mol Wt
361.7340000000001
Mol Log P
-1.186500000000001
In Ch Ikey
VMKDFEOKUWRINT-TWTZXXGESA-N
Num Hdonors
5
Drug Likeness
0.453
Num Hacceptors
8
Isomeric Smiles
C1=CC2=C(C=C1Cl)O[C@@H](C(=O)N2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC2=C(C=C1Cl)OC(C(=O)N2)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
361.060
Molecular Formula
C14H16ClNO8
Molecular Formula
C14H16ClNO8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.453