EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0YON5MXJ9P
EPA CompTox	DTXSID7021281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0YON5MXJ9P

EPA CompTox

DTXSID7021281


InChI Key	UEDUENGHJMELGK-HYDKPPNVSA-N
Smiles	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
InChI	InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

InChI Key

UEDUENGHJMELGK-HYDKPPNVSA-N

Smiles

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1

Property Name	Value
Molecular Formula	C38H60O18
Molecular Weight	804.38
AlogP	-2.94
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	9.0
Polar Surface Area	294.98
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C38H60O18

Molecular Weight

804.38

AlogP

-2.94

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

9.0

Polar Surface Area

294.98

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	57817-89-7
NORMAN SUSDAT
FDA SRS	0YON5MXJ9P
PubChem	442089
ChemSpider	390625.0

Resources

Reference

CAS NUMBER

57817-89-7

NORMAN SUSDAT

FDA SRS

0YON5MXJ9P

PubChem

442089

ChemSpider

390625.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

STEVIOSIDE

Structure

Physicochemical Descriptors

Cross References