EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80903924

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80903924


InChI Key	SYYHBUHOUUETMI-WJOMMTHPSA-N
Smiles	C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1
InChI	InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1

InChI Key

SYYHBUHOUUETMI-WJOMMTHPSA-N

Smiles

C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1

InChI

InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1

Property Name	Value
Molecular Formula	C27H42O4
Molecular Weight	430.31
AlogP	4.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.92
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C27H42O4

Molecular Weight

430.31

AlogP

4.83

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.92

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	507-89-1
NORMAN SUSDAT
PubChem	12314056
ChemSpider	23253323.0

Resources

Reference

CAS NUMBER

507-89-1

NORMAN SUSDAT

PubChem

12314056

ChemSpider

23253323.0

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

PENNOGENIN

Structure

Physicochemical Descriptors

Cross References