EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form


InChI Key	WHTLSLQCKFRZNC-UKNDVWRISA-N
Smiles	CC1=C[C@@]2(C[C@H](C(=O)[C@@H]2[C@](C13CC3)(C)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C20H30O9/c1-9-5-20(29-17-15(26)14(25)13(24)11(8-22)28-17)6-10(7-21)12(23)16(20)18(2,27)19(9)3-4-19/h5,10-11,13-17,21-22,24-27H,3-4,6-8H2,1-2H3/t10-,11+,13+,14-,15+,16+,17-,18-,20-/m0/s1

InChI Key

WHTLSLQCKFRZNC-UKNDVWRISA-N

Smiles

CC1=C[C@@]2(C[C@H](C(=O)[C@@H]2[C@](C13CC3)(C)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C20H30O9/c1-9-5-20(29-17-15(26)14(25)13(24)11(8-22)28-17)6-10(7-21)12(23)16(20)18(2,27)19(9)3-4-19/h5,10-11,13-17,21-22,24-27H,3-4,6-8H2,1-2H3/t10-,11+,13+,14-,15+,16+,17-,18-,20-/m0/s1

Property Name	Value
Molecular Formula	C20H30O9
Molecular Weight	414.19
AlogP	-1.77
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	156.91
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H30O9

Molecular Weight

414.19

AlogP

-1.77

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

156.91

Heavy Atoms

29.0

Resources	Reference
NORMAN SUSDAT
PubChem	101502412

Resources

Reference

NORMAN SUSDAT

PubChem

101502412

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

PTESCULENTOSIDE

Structure

Physicochemical Descriptors

Cross References