Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 427
- Core Entity Id
- 3668
- Source Entity Count
- 1
- Preferred Name
- 2,3-diacetoxyl maytenusone
- Name En
- Pubchem Id
- 11809635
- Smiles Canonical
- CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
- Molecular Formula
- C13H16FN3O6
- Molecular Weight
- 329.2840
- Inchikey
- NWJBWNIUGNXJGO-RPULLILYSA-N
- Inchi
- InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.2547
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3- diacetoxyl maytenusone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-diacetoxyl maytenusone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-diacetoxyl maytenusone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
161599-46-8
Role
alias
Source
HERB_v2
Preferred
No
Name
161599-46-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3'-DI-O-ACETYL-5'-DEOXY-5-FLUOROCYTIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3'-DI-O-ACETYL-5'-DEOXY-5-FLUOROCYTIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
2',3'-Di-O-acetyl-5'-deoxy-5-fuluro-D-cytidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3'-Di-O-acetyl-5'-deoxy-5-fuluro-D-cytidine
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Deoxy-2',3'-di-O-acetyl-5-fluorocytidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-Deoxy-2',3'-di-O-acetyl-5-fluorocytidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40167207
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40167207
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 605-260-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EC 605-260-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q6KTK8KQR2
Role
alias
Source
HERB_v2
Preferred
No
Name
Q6KTK8KQR2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q6KTK8KQR2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q6KTK8KQR2
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3- diacetoxyl maytenusone161599-46-82',3'-DI-O-ACETYL-5'-DEOXY-5-FLUOROCYTIDINE2',3'-Di-O-acetyl-5'-deoxy-5-fuluro-D-cytidine5'-Deoxy-2',3'-di-O-acetyl-5-fluorocytidineCytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetateDTXSID40167207EC 605-260-4Q6KTK8KQR2UNII-Q6KTK8KQR2[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003960
Npass
NPC127416
Tcmid
42934
Pub Chem
11809635
Tcmbank
TCMBANKIN034695
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
Mol Wt
329.284
Smiles
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
Mol Log P
-0.2546999999999995
In Ch Ikey
NWJBWNIUGNXJGO-RPULLILYSA-N
Num Hdonors
1
Drug Likeness
0.753
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
Canonical Smiles
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
Herb Alias Names
161599-46-85'-Deoxy-2',3'-di-O-acetyl-5-fluorocytidine2',3'-DI-O-ACETYL-5'-DEOXY-5-FLUOROCYTIDINECytidine, 5'-deoxy-5-fluoro-, 2',3'-diacetateUNII-Q6KTK8KQR2Q6KTK8KQR22',3'-Di-O-acetyl-5'-deoxy-5-fuluro-D-cytidineDTXSID40167207EC 605-260-4[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Molecular Formula
C13H16FN3O6
Molecular Formula
C13H16FN3O6
Num Rotatable Bonds
3