EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID701107389

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID701107389


InChI Key	QPXLDBMZJNDASA-PWXJCGIASA-N
Smiles	CC1=C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C(=O)O3
InChI	InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3/t9-,11+,13-,15-/m0/s1

InChI Key

QPXLDBMZJNDASA-PWXJCGIASA-N

Smiles

CC1=C2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C(=O)O3

InChI

InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3/t9-,11+,13-,15-/m0/s1

Property Name	Value
Molecular Formula	C15H18O4
Molecular Weight	262.12
AlogP	1.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	63.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H18O4

Molecular Weight

262.12

AlogP

1.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

63.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	64929-15-3
NORMAN SUSDAT
PubChem	159099
ChemSpider	139937.0

Resources

Reference

CAS NUMBER

64929-15-3

NORMAN SUSDAT

PubChem

159099

ChemSpider

139937.0

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

3AS,5AR,6R,9BS)-3A,5,5A,6,7,9B-HEXAHYDRO-6-HYDROXY-5A,9-DIMETHYL-3-METHYLENENAPHTHO[1,2-B]FURAN-2,8(3H,4H)-DIONE

Structure

Physicochemical Descriptors

Cross References