EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OL62X66O4I

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OL62X66O4I


InChI Key	NLUGUZJQJYVUHS-IDXDZYHTSA-N
Smiles	C[C@@H]1CCOC(=O)/C=C/C=CC(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4
InChI	InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1

InChI Key

NLUGUZJQJYVUHS-IDXDZYHTSA-N

Smiles

C[C@@H]1CCOC(=O)/C=C/C=CC(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4

InChI

InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1

Property Name	Value
Molecular Formula	C27H34O9
Molecular Weight	502.22
AlogP	2.17
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Polar Surface Area	120.89
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C27H34O9

Molecular Weight

502.22

AlogP

2.17

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Polar Surface Area

120.89

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	3148-09-2
NORMAN SUSDAT
FDA SRS	OL62X66O4I
PubChem	6326658
ChemSpider	10210056.0

Resources

Reference

CAS NUMBER

3148-09-2

NORMAN SUSDAT

FDA SRS

OL62X66O4I

PubChem

6326658

ChemSpider

10210056.0

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

VERRUCARIN A

Structure

Physicochemical Descriptors

Cross References