EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60891476

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60891476


InChI Key	SIGQAYSWORHPPH-GFXLLRAPSA-N
Smiles	O=C(O)C2NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(C(=O)O)NC(=O)C(C)C(/C=CC(=CC(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)Cc3ccc(O)cc3)C)C)CC(C)C
InChI	InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+

InChI Key

SIGQAYSWORHPPH-GFXLLRAPSA-N

Smiles

O=C(O)C2NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(C(=O)O)NC(=O)C(C)C(/C=CC(=CC(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)Cc3ccc(O)cc3)C)C)CC(C)C

InChI

InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+

Property Name	Value
Molecular Formula	C52H71N7O13
Molecular Weight	1001.51
AlogP	7.55
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	13.0
Polar Surface Area	319.91
Heavy Atoms	72.0

Property Name

Value

Molecular Formula

C52H71N7O13

Molecular Weight

1001.51

AlogP

7.55

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

13.0

Polar Surface Area

319.91

Heavy Atoms

72.0

Resources	Reference
CAS NUMBER	123304-10-9
NORMAN SUSDAT
PubChem	6440826
ChemSpider	4945072.0

Resources

Reference

CAS NUMBER

123304-10-9

NORMAN SUSDAT

PubChem

6440826

ChemSpider

4945072.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MICROCYSTIN LY

Structure

Physicochemical Descriptors

Cross References