EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	64E5D8C741
EPA CompTox	DTXSID001318628

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

64E5D8C741

EPA CompTox

DTXSID001318628


InChI Key	CBOSLVQFGANWTL-OFDXIEKGSA-N
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C
InChI	InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1

InChI Key

CBOSLVQFGANWTL-OFDXIEKGSA-N

Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C

InChI

InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1

Property Name	Value
Molecular Formula	C22H31NO3
Molecular Weight	357.23
AlogP	2.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	60.77
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H31NO3

Molecular Weight

357.23

AlogP

2.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

60.77

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	509-24-0
NORMAN SUSDAT
FDA SRS	64E5D8C741
PubChem	163342004
ChemSpider	112747245.0

Resources

Reference

CAS NUMBER

509-24-0

NORMAN SUSDAT

FDA SRS

64E5D8C741

PubChem

163342004

ChemSpider

112747245.0

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

SONGORINE

Structure

Physicochemical Descriptors

Cross References