EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80331763

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80331763


InChI Key	VQYWPFJBVAHLLO-GDLZYMKVSA-N
Smiles	COC1=C2OC3=C4[C@@H](CC5=C(OC)C(OC6=CC=C(CC7=NCCC(=C1)C7=C2)C=C6)=C(OC)C=C5)N(C)CCC4=CC(OC)=C3OC
InChI	InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1

InChI Key

VQYWPFJBVAHLLO-GDLZYMKVSA-N

Smiles

COC1=C2OC3=C4[C@@H](CC5=C(OC)C(OC6=CC=C(CC7=NCCC(=C1)C7=C2)C=C6)=C(OC)C=C5)N(C)CCC4=CC(OC)=C3OC

InChI

InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1

Property Name	Value
Molecular Formula	C38H40N2O7
Molecular Weight	636.28
AlogP	6.99
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	80.21
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C38H40N2O7

Molecular Weight

636.28

AlogP

6.99

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

80.21

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	77793-42-1
NORMAN SUSDAT
PubChem	442184
ChemSpider	390693.0

Resources

Reference

CAS NUMBER

77793-42-1

NORMAN SUSDAT

PubChem

442184

ChemSpider

390693.0

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

CALAFATIMINE

Structure

Physicochemical Descriptors

Cross References