EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID601318145

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID601318145


InChI Key	MPJBVZKNLCGQHF-UUASQNMZNA-N
Smiles	C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
InChI	InChI=1/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-

InChI Key

MPJBVZKNLCGQHF-UUASQNMZNA-N

Smiles

C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O

InChI

InChI=1/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-

Property Name	Value
Molecular Formula	C21H31NO9
Molecular Weight	441.2
AlogP	-0.25
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	139.67
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H31NO9

Molecular Weight

441.2

AlogP

-0.25

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

139.67

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	16958-31-9
NORMAN SUSDAT
PubChem	6441405
ChemSpider	17466918.0

Resources

Reference

CAS NUMBER

16958-31-9

NORMAN SUSDAT

PubChem

6441405

ChemSpider

17466918.0

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

FLORIDANINE

Structure

Physicochemical Descriptors

Cross References