EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	96A1V1GV0X
EPA CompTox	DTXSID80168556

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

96A1V1GV0X

EPA CompTox

DTXSID80168556


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GKMFOEIZCLMZDE-QXKUPLGCSA-N
Smiles	CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C
InChI	InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1

InChI Key

GKMFOEIZCLMZDE-QXKUPLGCSA-N

Smiles

CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C

InChI

InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C17H20O4
Molecular Weight	288.14
AlogP	2.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H20O4

Molecular Weight

288.14

AlogP

2.56

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	16838-85-0
NORMAN SUSDAT
FDA SRS	96A1V1GV0X
PubChem	12445012
ChemSpider	23256851.0

Resources

Reference

CAS NUMBER

16838-85-0

NORMAN SUSDAT

FDA SRS

96A1V1GV0X

PubChem

12445012

ChemSpider

23256851.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ZALUZANIN D

Structure

Physicochemical Descriptors

Cross References