EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N4CTG7K9IU
EPA CompTox	DTXSID80208168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N4CTG7K9IU

EPA CompTox

DTXSID80208168


InChI Key	NHOIBRJOQAYBJT-IMGVWCFESA-N
Smiles	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=COC=C2)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC
InChI	InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1

InChI Key

NHOIBRJOQAYBJT-IMGVWCFESA-N

Smiles

COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=COC=C2)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC

InChI

InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1

Property Name	Value
Molecular Formula	C30H36O9
Molecular Weight	540.24
AlogP	3.92
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	5.0
Polar Surface Area	118.34
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C30H36O9

Molecular Weight

540.24

AlogP

3.92

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

5.0

Polar Surface Area

118.34

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	5945-86-8
NORMAN SUSDAT
FDA SRS	N4CTG7K9IU
PubChem	108058
ChemSpider	97160.0

Resources

Reference

CAS NUMBER

5945-86-8

NORMAN SUSDAT

FDA SRS

N4CTG7K9IU

PubChem

108058

ChemSpider

97160.0

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

NIMBIN

Structure

Physicochemical Descriptors

Cross References