EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	DK0O6YH55G
EPA CompTox	DTXSID40891853

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

DK0O6YH55G

EPA CompTox

DTXSID40891853


InChI Key	MXLWQNCWIIZUQT-GHMZBOCLSA-N
Smiles	C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O
InChI	InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1

InChI Key

MXLWQNCWIIZUQT-GHMZBOCLSA-N

Smiles

C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O

InChI

InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1

Property Name	Value
Molecular Formula	C29H26O10
Molecular Weight	534.15
AlogP	2.9
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	151.98
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H26O10

Molecular Weight

534.15

AlogP

2.9

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

151.98

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	35082-49-6
NORMAN SUSDAT
FDA SRS	DK0O6YH55G
PubChem	91617
ChemSpider	10188562.0

Resources

Reference

CAS NUMBER

35082-49-6

NORMAN SUSDAT

FDA SRS

DK0O6YH55G

PubChem

91617

ChemSpider

10188562.0

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

CERCOSPORIN

Structure

Physicochemical Descriptors

Cross References