EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	S8N62PLU21
EPA CompTox	DTXSID20893991

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

S8N62PLU21

EPA CompTox

DTXSID20893991


InChI Key	FNSQKFOXORBCCC-WBWZXODPSA-N
Smiles	CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C
InChI	InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1

InChI Key

FNSQKFOXORBCCC-WBWZXODPSA-N

Smiles

CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C

InChI

InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1

Property Name	Value
Molecular Formula	C30H31NO10
Molecular Weight	565.19
AlogP	2.83
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	2.0
Polar Surface Area	208.83
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C30H31NO10

Molecular Weight

565.19

AlogP

2.83

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

2.0

Polar Surface Area

208.83

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	39277-41-3
NORMAN SUSDAT
FDA SRS	S8N62PLU21
PubChem	54686377
ChemSpider	29355821.0

Resources

Reference

CAS NUMBER

39277-41-3

NORMAN SUSDAT

FDA SRS

S8N62PLU21

PubChem

54686377

ChemSpider

29355821.0

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

VIRIDICATUMTOXIN

Structure

Physicochemical Descriptors

Cross References