EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30947156

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30947156


InChI Key	YOCULAYFPPWLRI-OLEQQPCLSA-N
Smiles	C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O
InChI	InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1

InChI Key

YOCULAYFPPWLRI-OLEQQPCLSA-N

Smiles

C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O

InChI

InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1

Property Name	Value
Molecular Formula	C29H38O9
Molecular Weight	530.25
AlogP	2.21
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	128.59
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H38O9

Molecular Weight

530.25

AlogP

2.21

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

128.59

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	24321-47-9
NORMAN SUSDAT
PubChem	441874
ChemSpider	390450.0

Resources

Reference

CAS NUMBER

24321-47-9

NORMAN SUSDAT

PubChem

441874

ChemSpider

390450.0

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

3A,11A-DIHYDROXY-9,15A-DIMETHYL-11-OXO-1-(5-OXO-2,5-DIHYDROFURAN-3-YL)ICOSAHYDRO-7AH,13AH-CYCLOPENTA[7,8]PHENANTHRO[2,3-B]PYRANO[3,2-E][1,4]DIOXINE-13A-CARBALDEHYDE (USCHARIDIN)

Structure

Physicochemical Descriptors

Cross References