ITCMDBv1
IngredientID 14411

Cibarian

C12H18N2O12

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14411
Core Entity Id
19184
Source Entity Count
1
Preferred Name
Cibarian
Name En
Pubchem Id
100275
Smiles Canonical
C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O
Molecular Formula
C12H18N2O12
Molecular Weight
382.2780
Inchikey
PUSAAHYGRLPDMQ-JPXBYFMYSA-N
Inchi
InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1
Isomeric Smiles
C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O
Cas Id
Ob Score
Mol Logp
-2.7860
Num H Donors
3
Num H Acceptors
12
Num Rotatable Bonds
9
Drug Likeness
0.2100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cibarian
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cibarian
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cibarian
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cibarian
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cibarian
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3S,4S,5S,6S)-3,4,5-Trihydroxy-6-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((2R,3S,4S,5S,6S)-3,4,5-Trihydroxy-6-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
39797-90-5
Role
alias
Source
HERB_v2
Preferred
No
Name
39797-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2OG1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2OG1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L869W
Role
alias
Source
TCMBank
Preferred
No
Name
Cibarin
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 279516
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 279516
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-279516
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((2R,3S,4S,5S,6S)-3,4,5-Trihydroxy-6-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid39797-90-5AC1L2OG1AC1L869WCibarinNSC 279516NSC-279516[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate[3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoatebeta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020523
Npass
NPC269412
Tcmid
3634
Sym Map
SMIT14669
Tcm Id
5711
Pub Chem
100275
Tcmbank
TCMBANKIN036287
Etcm Ingredient
Cibarian
Itcmdb Generated
ITX-INGREDIENT-0400E003D898

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1
Mol Wt
382.2780000000001
Smiles
C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O
Mol Log P
-2.785999999999997
Version
v1,v2
In Ch Ikey
PUSAAHYGRLPDMQ-JPXBYFMYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.21
Num Hacceptors
12
Isomeric Smiles
C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])O)O)O
Canonical Smiles
C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)OC(=O)CC[N+](=O)[O-])O)O)O
Herb Alias Names
39797-90-5NSC 279516beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoateAC1L2OG1((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl)methyl 3-nitropropanoate((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-nitropropanoyloxy)tetrahydropyran-2-yl)methyl 3-nitropropanoate((2R,3S,4S,5S,6S)-3,4,5-Trihydroxy-6-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid
Molecular Weight
382.090
Molecular Weight
382.28 g/mol
Molecule Formula
C12H18N2O12
Molecular Formula
C12H18N2O12
Molecular Formula
C12H18N2O12
Molecular Formula
C12H18N2O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.266
Quantitative Estimate Of Drug Likeness（Qed）
0.210