EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WYR1723LO7
EPA CompTox	DTXSID101031613

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WYR1723LO7

EPA CompTox

DTXSID101031613


InChI Key	RKWPZPDLTYBKCL-IEEWMSQCSA-N
Smiles	CO[C@H]1C(C)O[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c2ccc(=O)oc2)C(O)C1O
InChI	InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17?,20-,21+,22?,23?,25?,26?,27-,28+,29-,30+,31-/m0/s1

InChI Key

RKWPZPDLTYBKCL-IEEWMSQCSA-N

Smiles

CO[C@H]1C(C)O[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c2ccc(=O)oc2)C(O)C1O

InChI

InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17?,20-,21+,22?,23?,25?,26?,27-,28+,29-,30+,31-/m0/s1

Property Name	Value
Molecular Formula	C31H44O8
Molecular Weight	544.3
AlogP	3.67
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	118.59
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H44O8

Molecular Weight

544.3

AlogP

3.67

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

118.59

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	33396-37-1
NORMAN SUSDAT
FDA SRS	WYR1723LO7
PubChem	36455
ChemSpider	33504.0

Resources

Reference

CAS NUMBER

33396-37-1

NORMAN SUSDAT

FDA SRS

WYR1723LO7

PubChem

36455

ChemSpider

33504.0

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

MEPROSCILLARIN

Structure

Physicochemical Descriptors

Cross References