EcoDrugPlus


Synonyms	Ceramide
Status
Molecule Category	UNKNOWN
UNII	ZZK8X1CR0R
EPA CompTox	DTXSID20156452

Synonyms

Ceramide

Status

Molecule Category

UNKNOWN

UNII

ZZK8X1CR0R

EPA CompTox

DTXSID20156452


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


InChI Key	CRJGESKKUOMBCT-VQTJNVASSA-N
Smiles	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O
InChI	InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1

InChI Key

CRJGESKKUOMBCT-VQTJNVASSA-N

Smiles

CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O

InChI

InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1

Property Name	Value
Molecular Formula	C20H41NO3
Molecular Weight	343.55
AlogP	4.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	69.56
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H41NO3

Molecular Weight

343.55

AlogP

4.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

69.56

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
ChEBI	64913
ChEMBL	CHEMBL155886
FDA SRS	ZZK8X1CR0R
SureChEMBL	SCHEMBL1479036
ZINC	ZINC000008860494

Resources

Reference

ChEBI

ChEMBL

FDA SRS

SureChEMBL

ZINC


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).

CERAMIDE

Structure

Physicochemical Descriptors

Cross References