EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6F39648E92

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6F39648E92


InChI Key	CKXIPXAIFMTQCS-NCNFLESGSA-N
Smiles	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5OC(C)C(O)C(O)C5F)c4c(O)c3C(=O)c12)C(=O)COC(=O)CCN
InChI	InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11?,15-,22?,23?,28?,29?,30-/m0/s1

InChI Key

CKXIPXAIFMTQCS-NCNFLESGSA-N

Smiles

COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5OC(C)C(O)C(O)C5F)c4c(O)c3C(=O)c12)C(=O)COC(=O)CCN

InChI

InChI=1S/C30H32FNO13/c1-11-23(35)28(40)22(31)29(44-11)45-15-9-30(41,16(33)10-43-17(34)6-7-32)8-13-19(15)27(39)21-20(25(13)37)24(36)12-4-3-5-14(42-2)18(12)26(21)38/h3-5,11,15,22-23,28-29,35,37,39-41H,6-10,32H2,1-2H3/t11?,15-,22?,23?,28?,29?,30-/m0/s1

Property Name	Value
Molecular Formula	C30H32F1N1O13
Molecular Weight	633.19
AlogP	-0.12
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	232.37
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C30H32F1N1O13

Molecular Weight

633.19

AlogP

-0.12

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

232.37

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	195612-80-7
NORMAN SUSDAT
FDA SRS	6F39648E92

Resources

Reference

CAS NUMBER

195612-80-7

NORMAN SUSDAT

FDA SRS

6F39648E92

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GALARUBICIN

Structure

Physicochemical Descriptors

Cross References