EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z7N0Y673NU
EPA CompTox	DTXSID7023697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z7N0Y673NU

EPA CompTox

DTXSID7023697


InChI Key	ULLNJSBQMBKOJH-SCNPRXQJSA-N
Smiles	CCOC1O[C@H](C(COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O
InChI	InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29-/m1/s1

InChI Key

ULLNJSBQMBKOJH-SCNPRXQJSA-N

Smiles

CCOC1O[C@H](C(COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1O

InChI

InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29-/m1/s1

Property Name	Value
Molecular Formula	C29H34O6
Molecular Weight	478.24
AlogP	4.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	66.38
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H34O6

Molecular Weight

478.24

AlogP

4.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

66.38

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	10310-32-4
NORMAN SUSDAT
FDA SRS	Z7N0Y673NU
PubChem	5557
ChemSpider	169970.0

Resources

Reference

CAS NUMBER

10310-32-4

NORMAN SUSDAT

FDA SRS

Z7N0Y673NU

PubChem

5557

ChemSpider

169970.0

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

TRIBENOSIDE

Structure

Physicochemical Descriptors

Cross References