EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H88EPA0A3N
EPA CompTox	DTXSID6041131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H88EPA0A3N

EPA CompTox

DTXSID6041131


InChI Key	HKSZLNNOFSGOKW-FYTWVXJKSA-N
Smiles	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
InChI	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

InChI Key

HKSZLNNOFSGOKW-FYTWVXJKSA-N

Smiles

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC

InChI

InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

Property Name	Value
Molecular Formula	C28H26N4O3
Molecular Weight	466.2
AlogP	4.93
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	72.94
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H26N4O3

Molecular Weight

466.2

AlogP

4.93

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

72.94

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	62996-74-1
NORMAN SUSDAT
FDA SRS	H88EPA0A3N
PubChem	44259
ChemSpider	40272.0

Resources

Reference

CAS NUMBER

62996-74-1

NORMAN SUSDAT

FDA SRS

H88EPA0A3N

PubChem

44259

ChemSpider

40272.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

STAUROSPORINE

Structure

Physicochemical Descriptors

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