EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	48V353KY77

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

48V353KY77


InChI Key	HWMJTJZEJBSVCG-UHFFFAOYSA-N
Smiles	COC1C(O)C(O)C(C)OC1OC2C(OC)C(C)(O)C(=O)c3cc4C(=O)c5cc(OC)cc(O)c5C(=O)c4c(O)c23
InChI	InChI=1S/C28H30O13/c1-9-18(30)22(34)24(38-4)27(40-9)41-23-17-13(25(35)28(2,36)26(23)39-5)8-12-16(21(17)33)20(32)15-11(19(12)31)6-10(37-3)7-14(15)29/h6-9,18,22-24,26-27,29-30,33-34,36H,1-5H3

InChI Key

HWMJTJZEJBSVCG-UHFFFAOYSA-N

Smiles

COC1C(O)C(O)C(C)OC1OC2C(OC)C(C)(O)C(=O)c3cc4C(=O)c5cc(OC)cc(O)c5C(=O)c4c(O)c23

InChI

InChI=1S/C28H30O13/c1-9-18(30)22(34)24(38-4)27(40-9)41-23-17-13(25(35)28(2,36)26(23)39-5)8-12-16(21(17)33)20(32)15-11(19(12)31)6-10(37-3)7-14(15)29/h6-9,18,22-24,26-27,29-30,33-34,36H,1-5H3

Property Name	Value
Molecular Formula	C28H30O13
Molecular Weight	574.17
AlogP	0.38
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	198.51
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H30O13

Molecular Weight

574.17

AlogP

0.38

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

198.51

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	11033-34-4
NORMAN SUSDAT
FDA SRS	48V353KY77

Resources

Reference

CAS NUMBER

11033-34-4

NORMAN SUSDAT

FDA SRS

48V353KY77

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

STEFFIMYCIN

Structure

Physicochemical Descriptors

Cross References