EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form


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


InChI Key	JVYKIBAJVKEZSQ-YHQUGGNUSA-N
Smiles	C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O
InChI	InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1

InChI Key

JVYKIBAJVKEZSQ-YHQUGGNUSA-N

Smiles

C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O

InChI

InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1

Property Name	Value
Molecular Formula	C15H24N2O2
Molecular Weight	264.18
AlogP	0.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	43.78
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H24N2O2

Molecular Weight

264.18

AlogP

0.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

43.78

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6642-48-4
NORMAN SUSDAT
PubChem	73404
ChemSpider	66121.0

Resources

Reference

CAS NUMBER

6642-48-4

NORMAN SUSDAT

PubChem

73404

ChemSpider

66121.0


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).

13A-HYDROXYLUPANIN

Structure

Physicochemical Descriptors

Cross References