EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OL8N2F6922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OL8N2F6922


InChI Key	CMZOLQQGUABKKN-IIPLPPBSSA-N
Smiles	COCCOCO[C@H]1[C@@H](C)/C=CC=C/2CO[C@@H]3[C@H](O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](CC=C1C)O[C@@]5(CC[C@H](C)[C@H](O5)C(C)C)C4)[C@]23O)C
InChI	InChI=1S/C37H56O10/c1-22(2)32-25(5)13-14-36(47-32)19-29-18-28(46-36)12-11-24(4)33(44-21-42-16-15-41-7)23(3)9-8-10-27-20-43-34-31(38)26(6)17-30(35(39)45-29)37(27,34)40/h8-11,17,22-23,25,28-34,38,40H,12-16,18-21H2,1-7H3/t23-,25-,28+,29-,30-,31+,32+,33-,34+,36+,37+/m0/s1

InChI Key

CMZOLQQGUABKKN-IIPLPPBSSA-N

Smiles

COCCOCO[C@H]1[C@@H](C)/C=CC=C/2CO[C@@H]3[C@H](O)C(=C[C@@H](C(=O)O[C@H]4C[C@@H](CC=C1C)O[C@@]5(CC[C@H](C)[C@H](O5)C(C)C)C4)[C@]23O)C

InChI

InChI=1S/C37H56O10/c1-22(2)32-25(5)13-14-36(47-32)19-29-18-28(46-36)12-11-24(4)33(44-21-42-16-15-41-7)23(3)9-8-10-27-20-43-34-31(38)26(6)17-30(35(39)45-29)37(27,34)40/h8-11,17,22-23,25,28-34,38,40H,12-16,18-21H2,1-7H3/t23-,25-,28+,29-,30-,31+,32+,33-,34+,36+,37+/m0/s1

Property Name	Value
Molecular Formula	C37H56O10
Molecular Weight	660.39
AlogP	4.79
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	122.14
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C37H56O10

Molecular Weight

660.39

AlogP

4.79

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

122.14

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	156131-91-8
NORMAN SUSDAT
FDA SRS	OL8N2F6922

Resources

Reference

CAS NUMBER

156131-91-8

NORMAN SUSDAT

FDA SRS

OL8N2F6922

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

DIMADECTIN

Structure

Physicochemical Descriptors

Cross References