EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	4RKP5CSA1O
EPA CompTox	DTXSID00425118

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

4RKP5CSA1O

EPA CompTox

DTXSID00425118


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


InChI Key	WTQYWNWRJNXDEG-AQBKWJQSSA-N
Smiles	CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3
InChI	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1

InChI Key

WTQYWNWRJNXDEG-AQBKWJQSSA-N

Smiles

CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3

InChI

InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C17H23NO4
Molecular Weight	305.16
AlogP	0.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	70.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H23NO4

Molecular Weight

305.16

AlogP

0.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

70.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	17659-49-3
NORMAN SUSDAT
FDA SRS	4RKP5CSA1O
PubChem	442993
ChemSpider	391296.0

Resources

Reference

CAS NUMBER

17659-49-3

NORMAN SUSDAT

FDA SRS

4RKP5CSA1O

PubChem

442993

ChemSpider

391296.0


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).

ANISODAMINE HYDROBROMIDE

Structure

Physicochemical Descriptors

Cross References