EcoDrugPlus


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

Keyword(s):

Natural Toxins

Molecule Category

Free-form


InChI Key	PAKZQLJDHCBPOR-CSJNWPKOSA-N
Smiles	C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2(CC[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI	InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3/t17-,18+,20-,21-,22-,24-,25-,26-,27-/m0/s1

InChI Key

PAKZQLJDHCBPOR-CSJNWPKOSA-N

Smiles

C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2(CC[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3/t17-,18+,20-,21-,22-,24-,25-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H43NO
Molecular Weight	397.33
AlogP	5.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.26
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H43NO

Molecular Weight

397.33

AlogP

5.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.26

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	21233-19-2
NORMAN SUSDAT
PubChem	12444723

Resources

Reference

CAS NUMBER

21233-19-2

NORMAN SUSDAT

PubChem

12444723

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

VERALININE

Structure

Physicochemical Descriptors

Cross References