Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3814
- Core Entity Id
- 7427
- Source Entity Count
- 1
- Preferred Name
- 3alpha,4alpha-epoxy-5beta-pipermethystine
- Name En
- Pubchem Id
- 639685
- Smiles Canonical
- CC(=O)OC1CN(C(=O)C2C1O2)C(=O)CCC3=CC=CC=C3
- Molecular Formula
- C16H17NO5
- Molecular Weight
- 303.3140
- Inchikey
- JPFGTGLKWYCHLM-NWANDNLSSA-N
- Inchi
- InChI=1S/C16H17NO5/c1-10(18)21-12-9-17(16(20)15-14(12)22-15)13(19)8-7-11-5-3-2-4-6-11/h2-6,12,14-15H,7-9H2,1H3/t12-,14+,15+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CN(C(=O)[C@H]2[C@@H]1O2)C(=O)CCC3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 0.6871
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha,4-alpha-Epoxy-5-beta-pipermethystine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha,4alpha-epoxy-5beta-pipermethystine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha,4alpha-epoxy-5beta-pipermethystine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:157710
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:157710
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,5S,6R)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,5S,6R)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-alpha,4-alpha-Epoxy-5-beta-pipermethystineCHEBI:157710[(1R,5S,6R)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007918
Tcmid
7187
Pub Chem
639685
Etcm Ingredient
3-alpha,4-alpha-Epoxy-5-beta-pipermethystine
Itcmdb Generated
ITX-INGREDIENT-906C67AB4487
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H17NO5/c1-10(18)21-12-9-17(16(20)15-14(12)22-15)13(19)8-7-11-5-3-2-4-6-11/h2-6,12,14-15H,7-9H2,1H3/t12-,14+,15+/m0/s1
Mol Wt
303.314
Mol Log P
0.6870999999999994
In Ch Ikey
JPFGTGLKWYCHLM-NWANDNLSSA-N
Num Hdonors
0
Drug Likeness
0.604
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1CN(C(=O)[C@H]2[C@@H]1O2)C(=O)CCC3=CC=CC=C3
Canonical Smiles
CC(=O)OC1CN(C(=O)C2C1O2)C(=O)CCC3=CC=CC=C3
Herb Alias Names
CHEBI:157710[(1R,5S,6R)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate
Molecular Weight
303.110
Molecular Formula
C16H17NO5
Molecular Formula
C16H17NO5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.604