EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID40930650

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID40930650


InChI Key	HRNMOJZLZGYPOJ-YUAVMIHHSA-N
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)C)OC)O)COC
InChI	InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(32)28-17-10-16-18(34-5)11-27(37-15(3)31,20(17)22(16)36-14(2)30)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16?,17-,18+,19?,20-,21+,22?,23?,24-,25+,26+,27-,28?/m1/s1

InChI Key

HRNMOJZLZGYPOJ-YUAVMIHHSA-N

Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)OC(=O)C)OC)O)COC

InChI

InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(32)28-17-10-16-18(34-5)11-27(37-15(3)31,20(17)22(16)36-14(2)30)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16?,17-,18+,19?,20-,21+,22?,23?,24-,25+,26+,27-,28?/m1/s1

Property Name	Value
Molecular Formula	C28H43NO8
Molecular Weight	521.3
AlogP	1.64
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	103.76
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C28H43NO8

Molecular Weight

521.3

AlogP

1.64

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

103.76

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	1399-07-1
NORMAN SUSDAT
PubChem	5459117
ChemSpider	10143195.0

Resources

Reference

CAS NUMBER

1399-07-1

NORMAN SUSDAT

PubChem

5459117

ChemSpider

10143195.0

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

DELPHISINE

Structure

Physicochemical Descriptors

Cross References