EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H25D0X8L90
EPA CompTox	DTXSID10186304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H25D0X8L90

EPA CompTox

DTXSID10186304


InChI Key	GZZJHPZDXZCDDA-VMGZCELCSA-N
Smiles	CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C(CC54O)OC=O)C4=CC(=O)OC4)C3)OC2C)OC1C
InChI	InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21+,22+,24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+/m0/s1

InChI Key

GZZJHPZDXZCDDA-VMGZCELCSA-N

Smiles

CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C(CC54O)OC=O)C4=CC(=O)OC4)C3)OC2C)OC1C

InChI

InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21+,22+,24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+/m0/s1

Property Name	Value
Molecular Formula	C42H64O15
Molecular Weight	808.42
AlogP	2.4
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	209.13
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C42H64O15

Molecular Weight

808.42

AlogP

2.4

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

209.13

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	3261-53-8
NORMAN SUSDAT
FDA SRS	H25D0X8L90
PubChem	71300372
ChemSpider	8615825.0

Resources

Reference

CAS NUMBER

3261-53-8

NORMAN SUSDAT

FDA SRS

H25D0X8L90

PubChem

71300372

ChemSpider

8615825.0

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, 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

GITALOXIN

Structure

Physicochemical Descriptors

Cross References