EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J9XX668K4U
EPA CompTox	DTXSID301023452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J9XX668K4U

EPA CompTox

DTXSID301023452


InChI Key	FFXJTOKFQATYBI-YYIKQOPCSA-N
Smiles	CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)O)OC3C(CC(C(/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C
InChI	InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+/t21?,22?,23-,24-,25?,26?,27?,28?,29?,33-,34-,35-,36-,37?,38?,39-,40+,41+/m0/s1

InChI Key

FFXJTOKFQATYBI-YYIKQOPCSA-N

Smiles

CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)O)OC3C(CC(C(/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C

InChI

InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+/t21?,22?,23-,24-,25?,26?,27?,28?,29?,33-,34-,35-,36-,37?,38?,39-,40+,41+/m0/s1

Property Name	Value
Molecular Formula	C41H67N1O16
Molecular Weight	829.45
AlogP	1.98
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	218.58
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C41H67N1O16

Molecular Weight

829.45

AlogP

1.98

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

218.58

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	35775-82-7
NORMAN SUSDAT
FDA SRS	J9XX668K4U
PubChem	20055484
ChemSpider	16736966.0

Resources

Reference

CAS NUMBER

35775-82-7

NORMAN SUSDAT

FDA SRS

J9XX668K4U

PubChem

20055484

ChemSpider

16736966.0

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

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Structure

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