EcoDrugPlus


Keyword(s):	Natural Toxins ; Human Metabolites ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50929035

Keyword(s):

Natural Toxins ; Human Metabolites ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50929035


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


InChI Key	QELDJEKNFOQJOY-ZDUSSCGKSA-N
Smiles	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
InChI	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

InChI Key

QELDJEKNFOQJOY-ZDUSSCGKSA-N

Smiles

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC

InChI

InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

Property Name	Value
Molecular Formula	C20H23NO4
Molecular Weight	341.16
AlogP	3.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	51.16
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H23NO4

Molecular Weight

341.16

AlogP

3.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

51.16

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	475-67-2
NORMAN SUSDAT
PubChem	10143
ChemSpider	9737.0

Resources

Reference

CAS NUMBER

475-67-2

NORMAN SUSDAT

PubChem

10143

ChemSpider

9737.0


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).

(+)-ISOCORYDIN

Structure

Physicochemical Descriptors

Cross References