EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZEJKXJXUVQVSEA-OGJKZRMOSA-N
Smiles	OC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChI	InChI=1S/C27H30O6/c28-24-26(32-18-22-14-8-3-9-15-22)25(33-27(24)29)23(31-17-21-12-6-2-7-13-21)19-30-16-20-10-4-1-5-11-20/h1-15,23-29H,16-19H2/t23-,24-,25-,26-,27?/m1/s1

InChI Key

ZEJKXJXUVQVSEA-OGJKZRMOSA-N

Smiles

OC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O

InChI

InChI=1S/C27H30O6/c28-24-26(32-18-22-14-8-3-9-15-22)25(33-27(24)29)23(31-17-21-12-6-2-7-13-21)19-30-16-20-10-4-1-5-11-20/h1-15,23-29H,16-19H2/t23-,24-,25-,26-,27?/m1/s1

Property Name	Value
Molecular Formula	C27H30O6
Molecular Weight	450.2
AlogP	3.45
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	77.38
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H30O6

Molecular Weight

450.2

AlogP

3.45

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

77.38

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	35958-64-6
NORMAN SUSDAT
PubChem	11080867
ChemSpider	9256015.0

Resources

Reference

CAS NUMBER

35958-64-6

NORMAN SUSDAT

PubChem

11080867

ChemSpider

9256015.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

(3R,4R,5R)-4-BENZYLOXY-5-[(1R)-I ,2-DIBENZYLOXYETHYL] TETRAHYDROFURAN-2,3-DIOL

Structure

Physicochemical Descriptors

Cross References