EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PO3AA461HS
EPA CompTox	DTXSID201023647

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PO3AA461HS

EPA CompTox

DTXSID201023647


InChI Key	HMSYAPGFKGSXAJ-PAHGNTJYSA-N
Smiles	CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(=O)cc[nH]c2O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O
InChI	InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1

InChI Key

HMSYAPGFKGSXAJ-PAHGNTJYSA-N

Smiles

CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(=O)cc[nH]c2O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O

InChI

InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1

Property Name	Value
Molecular Formula	C43H60N2O12
Molecular Weight	796.41
AlogP	4.33
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	17.0
Polar Surface Area	231.85
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C43H60N2O12

Molecular Weight

796.41

AlogP

4.33

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

17.0

Polar Surface Area

231.85

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	50935-71-2
NORMAN SUSDAT
FDA SRS	PO3AA461HS
ChemSpider	4883396.0

Resources

Reference

CAS NUMBER

50935-71-2

NORMAN SUSDAT

FDA SRS

PO3AA461HS

ChemSpider

4883396.0

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

DELVOMYCIN

Structure

Physicochemical Descriptors

Cross References