EcoDrugPlus


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

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	KBTBHGPSEWACMW-TUXHAYILSA-N
Smiles	CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]1O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O
InChI	InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-24-23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,39)26(24)36)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29?,30+,31-,32-/m0/s1

InChI Key

KBTBHGPSEWACMW-TUXHAYILSA-N

Smiles

CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@H](CC[C@H]3C2(C)O)C)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]1O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O

InChI

InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-24-23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,39)26(24)36)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29?,30+,31-,32-/m0/s1

Property Name	Value
Molecular Formula	C32H51NO9
Molecular Weight	593.36
AlogP	0.78
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	160.15
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C32H51NO9

Molecular Weight

593.36

AlogP

0.78

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

160.15

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	135636-53-2
NORMAN SUSDAT
PubChem	101596431

Resources

Reference

CAS NUMBER

135636-53-2

NORMAN SUSDAT

PubChem

101596431

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

VERUSSURININE

Structure

Physicochemical Descriptors

Cross References