EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID10930647

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID10930647


InChI Key	KYELXPJVGNZIGC-GKFGJCLESA-N
Smiles	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
InChI	InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1

InChI Key

KYELXPJVGNZIGC-GKFGJCLESA-N

Smiles

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1

InChI

InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1

Property Name	Value
Molecular Formula	C27H41NO3
Molecular Weight	427.31
AlogP	4.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.56
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H41NO3

Molecular Weight

427.31

AlogP

4.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.56

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	139893-27-9
NORMAN SUSDAT
PubChem	161294
ChemSpider	19989141.0

Resources

Reference

CAS NUMBER

139893-27-9

NORMAN SUSDAT

PubChem

161294

ChemSpider

19989141.0

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

3-HYDROXY-5,6-DIHYDRO-17,23-EPOXYVERATRAMAN-6-ONE (PEMISSINE)

Structure

Physicochemical Descriptors

Cross References