EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	OE5992O64P
EPA CompTox	DTXSID70929294

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

OE5992O64P

EPA CompTox

DTXSID70929294


InChI Key	PZHWYURJZAPXAN-ILOFNVQHSA-N
Smiles	C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O
InChI	InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

InChI Key

PZHWYURJZAPXAN-ILOFNVQHSA-N

Smiles

C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O

InChI

InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

Property Name	Value
Molecular Formula	C30H40O6
Molecular Weight	496.28
AlogP	3.8
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	93.06
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H40O6

Molecular Weight

496.28

AlogP

3.8

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

93.06

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	1362-42-1
NORMAN SUSDAT
FDA SRS	OE5992O64P
PubChem	442138
ChemSpider	10425847.0

Resources

Reference

CAS NUMBER

1362-42-1

NORMAN SUSDAT

FDA SRS

OE5992O64P

PubChem

442138

ChemSpider

10425847.0

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

ABSINTHIN

Structure

Physicochemical Descriptors

Cross References