EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	8EYY30F96F
EPA CompTox	DTXSID301317817

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

8EYY30F96F

EPA CompTox

DTXSID301317817


InChI Key	IUKLSMSEHKDIIP-RZNVUHDWSA-N
Smiles	C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O
InChI	InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1

InChI Key

IUKLSMSEHKDIIP-RZNVUHDWSA-N

Smiles

C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O

InChI

InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1

Property Name	Value
Molecular Formula	C27H45NO3
Molecular Weight	431.34
AlogP	3.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Polar Surface Area	63.93
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H45NO3

Molecular Weight

431.34

AlogP

3.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Polar Surface Area

63.93

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	23496-43-7
NORMAN SUSDAT
FDA SRS	8EYY30F96F
PubChem	21573744
ChemSpider	10181190.0

Resources

Reference

CAS NUMBER

23496-43-7

NORMAN SUSDAT

FDA SRS

8EYY30F96F

PubChem

21573744

ChemSpider

10181190.0

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

ISOVERTICINE

Structure

Physicochemical Descriptors

Cross References