EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50331876

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50331876


InChI Key	WBMOHCBEBDKSBI-JYZUVFRYSA-N
Smiles	C[C@@H]1CC[C@H](N2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H](N3C4)C3=COC=C3)CC[C@@H]12)C1=COC=C1
InChI	InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1

InChI Key

WBMOHCBEBDKSBI-JYZUVFRYSA-N

Smiles

C[C@@H]1CC[C@H](N2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H](N3C4)C3=COC=C3)CC[C@@H]12)C1=COC=C1

InChI

InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1

Property Name	Value
Molecular Formula	C30H42N2O2S
Molecular Weight	494.3
AlogP	7.31
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	32.76
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C30H42N2O2S

Molecular Weight

494.3

AlogP

7.31

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

32.76

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	30343-72-7
NORMAN SUSDAT
PubChem	442554
ChemSpider	390975.0

Resources

Reference

CAS NUMBER

30343-72-7

NORMAN SUSDAT

PubChem

442554

ChemSpider

390975.0

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

THIOBINUPHARIDINE

Structure

Physicochemical Descriptors

Cross References