EcoDrugPlus


Synonyms	Rostafuroxin
Status
Molecule Category	Free-form
UNII	P848LCX62B

Synonyms

Rostafuroxin

Status

Molecule Category

Free-form

UNII

P848LCX62B


InChI Key	AEAPORIZZWBIEX-DTBDINHYSA-N
Smiles	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O
InChI	InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

InChI Key

AEAPORIZZWBIEX-DTBDINHYSA-N

Smiles

C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O

InChI

InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

Property Name	Value
Molecular Formula	C23H34O4
Molecular Weight	374.52
AlogP	3.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	73.83
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H34O4

Molecular Weight

374.52

AlogP

3.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

73.83

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

27.0

Resources	Reference
ChEMBL	CHEMBL2068971
DrugBank	DB12350
FDA SRS	P848LCX62B
PDB	E4R
PharmGKB	PA166129554
PubChem	153976
SureChEMBL	SCHEMBL1716210
ZINC	ZINC000003802462

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PharmGKB

PubChem

SureChEMBL

ZINC

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

ROSTAFUROXIN

Structure

Physicochemical Descriptors

Cross References