Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15240
- Core Entity Id
- 20105
- Source Entity Count
- 1
- Preferred Name
- Coronarian
- Name En
- Pubchem Id
- 441560
- Smiles Canonical
- C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])O)O
- Molecular Formula
- C12H18N2O12
- Molecular Weight
- 382.2780
- Inchikey
- VDUXCWJUZIOGJA-JPXBYFMYSA-N
- Inchi
- InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)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)O)OC(=O)CC[N+](=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
Coronarian
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronarian
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coronarian
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coronarian
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl)methyl 3-nitropropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2S,3S,4S,5S,6S)-3,4,6-Trihydroxy-5-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((2S,3S,4S,5S,6S)-3,4,6-Trihydroxy-5-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
63505-68-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
63505-68-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BBJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BBJ
Role
alias
Source
HERB_v2
Preferred
No
Name
C08474
Role
alias
Source
HERB_v2
Preferred
No
Name
C08474
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl)methyl 3-nitropropanoate((2S,3S,4S,5S,6S)-3,4,6-Trihydroxy-5-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid63505-68-0AC1L9BBJC08474[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoatealpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021511
Npass
NPC92047
Tcmid
4078
Pub Chem
441560
Tcmbank
TCMBANKIN035607
Etcm Ingredient
Coronarian
Itcmdb Generated
ITX-INGREDIENT-509431AE64DD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)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
382.2780000000002
Smiles
C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])O)O
Mol Log P
-2.785999999999998
In Ch Ikey
VDUXCWJUZIOGJA-JPXBYFMYSA-N
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)O)OC(=O)CC[N+](=O)[O-])O)O
Canonical Smiles
C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])O)O
Herb Alias Names
alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate63505-68-0C08474[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoateAC1L9BBJ((2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl)methyl 3-nitropropanoate((2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)tetrahydropyran-2-yl)methyl 3-nitropropanoate((2S,3S,4S,5S,6S)-3,4,6-Trihydroxy-5-((3-nitropropanoyl)oxy)oxan-2-yl)methyl 3-nitropropanoic acid
Molecular Weight
382.090
Molecular Weight
382.28 g/mol
Molecular Formula
C12H18N2O12
Molecular Formula
C12H18N2O12
Molecular Formula
C12H18N2O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.284
Quantitative Estimate Of Drug Likeness（Qed）
0.210