EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	F79I1ZEL2E
EPA CompTox	DTXSID80897576

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

F79I1ZEL2E

EPA CompTox

DTXSID80897576


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


InChI Key	RSDDHGSKLOSQFK-RVDMUPIBSA-N
Smiles	CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C
InChI	InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+

InChI Key

RSDDHGSKLOSQFK-RVDMUPIBSA-N

Smiles

CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C

InChI

InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+

Property Name	Value
Molecular Formula	C19H22O3
Molecular Weight	298.16
AlogP	4.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	39.44
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H22O3

Molecular Weight

298.16

AlogP

4.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

39.44

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	495-02-3
NORMAN SUSDAT
FDA SRS	F79I1ZEL2E
PubChem	1550607
ChemSpider	1267148.0

Resources

Reference

CAS NUMBER

495-02-3

NORMAN SUSDAT

FDA SRS

F79I1ZEL2E

PubChem

1550607

ChemSpider

1267148.0


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).

AURAPTEN

Structure

Physicochemical Descriptors

Cross References