EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V903234S8G
EPA CompTox	DTXSID70461487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V903234S8G

EPA CompTox

DTXSID70461487


InChI Key	DXWHOKCXBGLTMQ-SFQAJKIESA-N
Smiles	CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C
InChI	InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1

InChI Key

DXWHOKCXBGLTMQ-SFQAJKIESA-N

Smiles

CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C

InChI

InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1

Property Name	Value
Molecular Formula	C28H38O6
Molecular Weight	470.27
AlogP	3.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	96.36
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H38O6

Molecular Weight

470.27

AlogP

3.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

96.36

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	32911-62-9
NORMAN SUSDAT
FDA SRS	V903234S8G
PubChem	11294368
ChemSpider	9469353.0

Resources

Reference

CAS NUMBER

32911-62-9

NORMAN SUSDAT

FDA SRS

V903234S8G

PubChem

11294368

ChemSpider

9469353.0

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

WITHANOLIDE A

Structure

Physicochemical Descriptors

Cross References