EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40891838

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40891838


InChI Key	QFDPVUTXKUGISP-NVWQCAADSA-N
Smiles	CC1=CC(=C2C(=C1)C(=O)[C@]34[C@@H]5C(C6C3C([C@@H]([C@]67C(=C(C8=C(C=C(C=C8C7=O)C)O)O)C5=O)C(=O)C4=C2O)O)O)O
InChI	InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1

InChI Key

QFDPVUTXKUGISP-NVWQCAADSA-N

Smiles

CC1=CC(=C2C(=C1)C(=O)[C@]34[C@@H]5C(C6C3C([C@@H]([C@]67C(=C(C8=C(C=C(C=C8C7=O)C)O)O)C5=O)C(=O)C4=C2O)O)O)O

InChI

InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1

Property Name	Value
Molecular Formula	C30H22O10
Molecular Weight	542.12
AlogP	1.7
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Polar Surface Area	189.66
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H22O10

Molecular Weight

542.12

AlogP

1.7

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Polar Surface Area

189.66

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	23537-16-8
NORMAN SUSDAT
PubChem	10053075
ChemSpider	56511.0

Resources

Reference

CAS NUMBER

23537-16-8

NORMAN SUSDAT

PubChem

10053075

ChemSpider

56511.0

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

RUGULOSIN

Structure

Physicochemical Descriptors

Cross References