EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5A520O87TI
EPA CompTox	DTXSID3037254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5A520O87TI

EPA CompTox

DTXSID3037254


InChI Key	KPKZJLCSROULON-UHFFFAOYSA-N
Smiles	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
InChI	InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)

InChI Key

KPKZJLCSROULON-UHFFFAOYSA-N

Smiles

CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O

InChI

InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)

Property Name	Value
Molecular Formula	C35H48N8O11S1
Molecular Weight	788.32
AlogP	1.3
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	4.0
Polar Surface Area	312.56
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C35H48N8O11S1

Molecular Weight

788.32

AlogP

1.3

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

4.0

Polar Surface Area

312.56

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	17466-45-4
NORMAN SUSDAT
FDA SRS	5A520O87TI
PubChem	4752
ChemSpider	28467534.0

Resources

Reference

CAS NUMBER

17466-45-4

NORMAN SUSDAT

FDA SRS

5A520O87TI

PubChem

4752

ChemSpider

28467534.0

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

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Structure

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