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
- 30084
- Core Entity Id
- 36624
- Source Entity Count
- 1
- Preferred Name
- Pipermethystine
- Name En
- Pubchem Id
- 194391
- Smiles Canonical
- CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
- Molecular Formula
- C16H17NO4
- Molecular Weight
- 287.3150
- Inchikey
- JLNNQCUATONMIT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
- Isomeric Smiles
- CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 1.4759
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pipermethystine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pipermethystine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pipermethystine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pipermethystine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+/-)-Pipermethystine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Pipermethystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Pyridinone, 5-(acetyloxy)-5,6-dihydro-1-(1-oxo-3-phenylpropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Pyridinone, 5-(acetyloxy)-5,6-dihydro-1-(1-oxo-3-phenylpropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
71627-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
71627-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
APX8C8S6AW
Role
alias
Source
itcmdb_public
Preferred
No
Name
APX8C8S6AW
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6398794
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6398794
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-APX8C8S6AW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-APX8C8S6AW
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-Pipermethystine2(1H)-Pyridinone, 5-(acetyloxy)-5,6-dihydro-1-(1-oxo-3-phenylpropyl)-6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate71627-22-0APX8C8S6AWSCHEMBL6398794UNII-APX8C8S6AW[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040087
Tcmid
17448
Pub Chem
194391
Tcmbank
TCMBANKIN042662
Etcm Ingredient
Pipermethystine
Itcmdb Generated
ITX-INGREDIENT-BC64524527E3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
Mol Wt
287.315
Smiles
CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
Mol Log P
1.4759
In Ch Ikey
JLNNQCUATONMIT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17462.mol2
Reference
3373
Num Hdonors
0
Drug Likeness
0.787
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
Canonical Smiles
CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
Herb Alias Names
71627-22-0[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetateAPX8C8S6AW6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate2(1H)-Pyridinone, 5-(acetyloxy)-5,6-dihydro-1-(1-oxo-3-phenylpropyl)-(6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl) acetate(+/-)-PipermethystineUNII-APX8C8S6AWSCHEMBL6398794
Molecular Weight
287.120
Molecular Weight
287.31 g/mol
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Molecular Formula
C16H17NO4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.760
Quantitative Estimate Of Drug Likeness（Qed）
0.792