EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40993184

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40993184


InChI Key	ROFJUMITFMRBRF-UHFFFAOYSA-N
Smiles	CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C(=C(C7=C6C5=C3C8=C7C(=C(C(=C8C2=O)O)C9CCCCN9)O)O)C1CCCCN1)O)O
InChI	InChI=1/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3

InChI Key

ROFJUMITFMRBRF-UHFFFAOYSA-N

Smiles

CC1=CC(=C2C3=C1C4=C5C(=C(C=C4C)O)C(=O)C6=C(C(=C(C7=C6C5=C3C8=C7C(=C(C(=C8C2=O)O)C9CCCCN9)O)O)C1CCCCN1)O)O

InChI

InChI=1/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3

Property Name	Value
Molecular Formula	C40H34N2O8
Molecular Weight	670.23
AlogP	6.71
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	2.0
Polar Surface Area	179.58
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C40H34N2O8

Molecular Weight

670.23

AlogP

6.71

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

2.0

Polar Surface Area

179.58

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	72393-03-4
NORMAN SUSDAT
PubChem	5488537
ChemSpider	4589856.0

Resources

Reference

CAS NUMBER

72393-03-4

NORMAN SUSDAT

PubChem

5488537

ChemSpider

4589856.0

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...

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Last update: Monday, 3 November 2025

FAGOPYRINE

Structure

Physicochemical Descriptors

Cross References