EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	2Z6NA534YE
EPA CompTox	DTXSID00893272

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

2Z6NA534YE

EPA CompTox

DTXSID00893272


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


InChI Key	VZPAURMDJZOGHU-SKCDSABHSA-N
Smiles	CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI	InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1

InChI Key

VZPAURMDJZOGHU-SKCDSABHSA-N

Smiles

CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1

Property Name	Value
Molecular Formula	C27H28N2O4
Molecular Weight	444.2
AlogP	4.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	91.48
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H28N2O4

Molecular Weight

444.2

AlogP

4.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

91.48

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	56121-42-7
NORMAN SUSDAT
FDA SRS	2Z6NA534YE
PubChem	124319
ChemSpider	8202057.0

Resources

Reference

CAS NUMBER

56121-42-7

NORMAN SUSDAT

FDA SRS

2Z6NA534YE

PubChem

124319

ChemSpider

8202057.0


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).

AURANTIAMIDE ACETATE

Structure

Physicochemical Descriptors

Cross References