EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XY366XV8JT

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XY366XV8JT


InChI Key	SASUFNRGCZMRFD-JCUIILOWSA-N
Smiles	CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C
InChI	InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1

InChI Key

SASUFNRGCZMRFD-JCUIILOWSA-N

Smiles

CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C

InChI

InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,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	30655-48-2
NORMAN SUSDAT
FDA SRS	XY366XV8JT

Resources

Reference

CAS NUMBER

30655-48-2

NORMAN SUSDAT

FDA SRS

XY366XV8JT

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...

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Last update: Monday, 3 November 2025

WITHANOLIDE D

Structure

Physicochemical Descriptors

Cross References