EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XVA4O219QW
EPA CompTox	DTXSID8040642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XVA4O219QW

EPA CompTox

DTXSID8040642


InChI Key	QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Smiles	COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O
InChI	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12?,13-,15-,22+,23+/m1/s1

InChI Key

QDLHCMPXEPAAMD-ZGSWIPFCSA-N

Smiles

COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O

InChI

InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12?,13-,15-,22+,23+/m1/s1

Property Name	Value
Molecular Formula	C23H24O8
Molecular Weight	428.15
AlogP	2.54
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	3.0
Polar Surface Area	109.11
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H24O8

Molecular Weight

428.15

AlogP

2.54

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

3.0

Polar Surface Area

109.11

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	19545-26-7
NORMAN SUSDAT
FDA SRS	XVA4O219QW
PubChem	3003565
ChemSpider	2274034.0

Resources

Reference

CAS NUMBER

19545-26-7

NORMAN SUSDAT

FDA SRS

XVA4O219QW

PubChem

3003565

ChemSpider

2274034.0

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

WORTMANNIN

Structure

Physicochemical Descriptors

Cross References