EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1Y8VJ1G3TY
EPA CompTox	DTXSID20883099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1Y8VJ1G3TY

EPA CompTox

DTXSID20883099


InChI Key	YNFMRVVYUVPIAN-UHFFFAOYSA-N
Smiles	CC(C)C=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)CC(O)C1C
InChI	InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3

InChI Key

YNFMRVVYUVPIAN-UHFFFAOYSA-N

Smiles

CC(C)C=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)CC(O)C1C

InChI

InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3

Property Name	Value
Molecular Formula	C36H52O8
Molecular Weight	612.37
AlogP	5.09
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	114.68
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H52O8

Molecular Weight

612.37

AlogP

5.09

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

114.68

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	102130-84-7
NORMAN SUSDAT
FDA SRS	1Y8VJ1G3TY
PubChem	6436124
ChemSpider	24750875.0

Resources

Reference

CAS NUMBER

102130-84-7

NORMAN SUSDAT

FDA SRS

1Y8VJ1G3TY

PubChem

6436124

ChemSpider

24750875.0

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

NEMADECTIN

Structure

Physicochemical Descriptors

Cross References