EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10965035

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10965035


InChI Key	QBILRDAMJUPXCX-UHFFFAOYSA-N
Smiles	O=CC12CCC(OC3OC(C)C(O)C(O)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O
InChI	InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

InChI Key

QBILRDAMJUPXCX-UHFFFAOYSA-N

Smiles

O=CC12CCC(OC3OC(C)C(O)C(O)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O

InChI

InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

Property Name	Value
Molecular Formula	C29H42O9
Molecular Weight	534.28
AlogP	1.78
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	142.75
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H42O9

Molecular Weight

534.28

AlogP

1.78

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

142.75

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	508-76-9
NORMAN SUSDAT
PubChem	5091219
ChemSpider	103883243.0

Resources

Reference

CAS NUMBER

508-76-9

NORMAN SUSDAT

PubChem

5091219

ChemSpider

103883243.0

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...

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Last update: Monday, 3 November 2025

3-[(2,6-DIDEOXYHEXOPYRANOSYL)OXY]-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE (CORCHOROSIDE A)

Structure

Physicochemical Descriptors

Cross References