EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	R55TZ5WMAQ
EPA CompTox	DTXSID901016584

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

R55TZ5WMAQ

EPA CompTox

DTXSID901016584


InChI Key	AANKDJLVHZQCFG-KVHNBARJSA-N
Smiles	C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C
InChI	InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

InChI Key

AANKDJLVHZQCFG-KVHNBARJSA-N

Smiles

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C

InChI

InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

Property Name	Value
Molecular Formula	C27H43NO2
Molecular Weight	413.33
AlogP	4.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	43.7
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H43NO2

Molecular Weight

413.33

AlogP

4.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

43.7

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	79-58-3
NORMAN SUSDAT
FDA SRS	R55TZ5WMAQ
PubChem	253295
ChemSpider	221993.0

Resources

Reference

CAS NUMBER

79-58-3

NORMAN SUSDAT

FDA SRS

R55TZ5WMAQ

PubChem

253295

ChemSpider

221993.0

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

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Structure

Physicochemical Descriptors

Cross References