EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JB87J72236
EPA CompTox	DTXSID2023199

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JB87J72236

EPA CompTox

DTXSID2023199


InChI Key	CMJNCFRBMBTRSY-CRXYFKOTSA-N
Smiles	CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(=O)C)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1
InChI	InChI=1S/C49H76O21/c1-20-43(68-37-15-30(53)44(21(2)63-37)69-38-16-32(65-23(4)51)45(22(3)64-38)70-46-42(59)41(58)40(57)33(18-50)67-46)29(52)14-36(62-20)66-26-9-10-47(5)25(12-26)7-8-27-28(47)13-34(55)48(6)39(24-11-35(56)61-19-24)31(54)17-49(27,48)60/h11,20-22,25-34,36-46,50,52-55,57-60H,7-10,12-19H2,1-6H3/t20-,21+,22-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,48-,49-/m0/s1

InChI Key

CMJNCFRBMBTRSY-CRXYFKOTSA-N

Smiles

CC1OC(CC(O)C1OC1CC(O)C(OC2CC(OC(=O)C)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1

InChI

InChI=1S/C49H76O21/c1-20-43(68-37-15-30(53)44(21(2)63-37)69-38-16-32(65-23(4)51)45(22(3)64-38)70-46-42(59)41(58)40(57)33(18-50)67-46)29(52)14-36(62-20)66-26-9-10-47(5)25(12-26)7-8-27-28(47)13-34(55)48(6)39(24-11-35(56)61-19-24)31(54)17-49(27,48)60/h11,20-22,25-34,36-46,50,52-55,57-60H,7-10,12-19H2,1-6H3/t20-,21+,22-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,48-,49-/m0/s1

Property Name	Value
Molecular Formula	C49H76O21
Molecular Weight	1000.49
AlogP	-0.42
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	11.0
Polar Surface Area	308.51
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C49H76O21

Molecular Weight

1000.49

AlogP

-0.42

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

11.0

Polar Surface Area

308.51

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	11030-31-2
NORMAN SUSDAT
FDA SRS	JB87J72236
PubChem	24180681
ChemSpider	4447632.0

Resources

Reference

CAS NUMBER

11030-31-2

NORMAN SUSDAT

FDA SRS

JB87J72236

PubChem

24180681

ChemSpider

4447632.0

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

LANATOSIDE D

Structure

Physicochemical Descriptors

Cross References