EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70950907

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70950907


InChI Key	LGEROVMQYFTBDI-CDBNQIKXSA-N
Smiles	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C
InChI	InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27?/m1/s1

InChI Key

LGEROVMQYFTBDI-CDBNQIKXSA-N

Smiles

C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C

InChI

InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27?/m1/s1

Property Name	Value
Molecular Formula	C27H30O8
Molecular Weight	482.19
AlogP	1.33
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	117.98
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H30O8

Molecular Weight

482.19

AlogP

1.33

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

117.98

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	28164-88-7
NORMAN SUSDAT
PubChem	119454
ChemSpider	65321862.0

Resources

Reference

CAS NUMBER

28164-88-7

NORMAN SUSDAT

PubChem

119454

ChemSpider

65321862.0

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

5,5A-DIHYDROXY-4A-(HYDROXYMETHYL)-7,9-DIMETHYL-2-PHENYL-10A-(PROP-1-EN-2-YL)-3A,3B,3C,4A,5,5A,8A,9,10,10A-DECAHYDRO-2H,6H-2,8B-EPOXYOXIRENO[6,7]AZULENO[5,4-E][1,3]BENZODIOXOL-6-ONE (DAPHNETOXIN)

Structure

Physicochemical Descriptors

Cross References