ITCMDBv1
IngredientID 5061

3-o-methyl-6-deoxy-d-allose

C16H24N2O15P2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5061
Core Entity Id
8817
Source Entity Count
1
Preferred Name
3-o-methyl-6-deoxy-d-allose
Name En
Pubchem Id
46173789
Smiles Canonical
CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O
Molecular Formula
C16H24N2O15P2
Molecular Weight
546.3150
Inchikey
PSXWNITXWWECNY-MCPUFDOLSA-N
Inchi
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15-/m1/s1
Isomeric Smiles
C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
Cas Id
Ob Score
Mol Logp
-2.2203
Num H Donors
6
Num H Acceptors
14
Num Rotatable Bonds
8
Drug Likeness
0.1890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-O-Methyl-6-Deoxy-D-Allose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Methyl-6-Deoxy-D-Allose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-methyl-6-deoxy-D-allose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-methyl-6-deoxy-d-allose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-methyl-6-deoxy-d-allose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:76289
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76289
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27145855
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27145855
Role
alias
Source
itcmdb_public
Preferred
No
Name
dTDP-4-dehydro-6-deoxy-alpha-D-allose
Role
alias
Source
HERB_v2
Preferred
No
Name
dTDP-4-dehydro-6-deoxy-alpha-D-allose
Role
alias
Source
itcmdb_public
Preferred
No
Name
dTDP-4-dehydro-6-deoxy-alpha-D-gulose
Role
alias
Source
HERB_v2
Preferred
No
Name
dTDP-4-dehydro-6-deoxy-alpha-D-gulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
dTDP-4-keto-6-deoxy-alpha-D-gulose
Role
alias
Source
HERB_v2
Preferred
No
Name
dTDP-4-keto-6-deoxy-alpha-D-gulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
dTDP-4-oxo-6-deoxy-D-allose
Role
alias
Source
HERB_v2
Preferred
No
Name
dTDP-4-oxo-6-deoxy-D-allose
Role
alias
Source
itcmdb_public
Preferred
No
Name
thymidine 5'-(3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
thymidine 5'-[3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate]
Role
alias
Source
HERB_v2
Preferred
No
Name
thymidine 5'-[3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate]
Role
alias
Source
itcmdb_public
Preferred
No
Name
thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate]
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEBI:76289Q27145855dTDP-4-dehydro-6-deoxy-alpha-D-allosedTDP-4-dehydro-6-deoxy-alpha-D-gulosedTDP-4-keto-6-deoxy-alpha-D-gulosedTDP-4-oxo-6-deoxy-D-allosethymidine 5'-(3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate)thymidine 5'-[3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate]thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009337
Npass
NPC21845
Tcmid
39045
Sym Map
SMIT21232
Pub Chem
46173789
Tcmbank
TCMBANKIN008338
Itcmdb Generated
ITX-INGREDIENT-7DB37A76FB73

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15-/m1/s1
Mol Wt
546.3150000000004
Smiles
CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O
Mol Log P
-2.220279999999998
Version
v2
In Ch Ikey
PSXWNITXWWECNY-MCPUFDOLSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.189
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
Canonical Smiles
CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O
Herb Alias Names
dTDP-4-dehydro-6-deoxy-alpha-D-gulosedTDP-4-oxo-6-deoxy-D-alloseCHEBI:76289dTDP-4-dehydro-6-deoxy-alpha-D-allosethymidine 5'-[3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate]thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate]thymidine 5'-(3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate)thymidine 5'-(3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate)dTDP-4-keto-6-deoxy-alpha-D-guloseQ27145855
Molecular Formula
C16H24N2O15P2
Molecular Formula
C16H24N2O15P2
Num Rotatable Bonds
8