EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	C7FEJ7QWQE
EPA CompTox	DTXSID40949207

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

C7FEJ7QWQE

EPA CompTox

DTXSID40949207


InChI Key	VUMZHZYKXUYIHM-UHFFFAOYNA-N
Smiles	[H][C@@]12O[C@]1([H])C(C)(C)[C@]1(O)[C@]2([H])[C@](C)(O)[C@]2([H])CCC3([H])[C@]([H])(O)[C@]2(C[C@@]3(C)O)C[C@@]1([H])O
InChI	InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1

InChI Key

VUMZHZYKXUYIHM-UHFFFAOYNA-N

Smiles

[H][C@@]12O[C@]1([H])C(C)(C)[C@]1(O)[C@]2([H])[C@](C)(O)[C@]2([H])CCC3([H])[C@]([H])(O)[C@]2(C[C@@]3(C)O)C[C@@]1([H])O

InChI

InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1

Property Name	Value
Molecular Formula	C20H32O6
Molecular Weight	368.22
AlogP	0.18
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Polar Surface Area	113.68
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H32O6

Molecular Weight

368.22

AlogP

0.18

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Polar Surface Area

113.68

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	26342-66-5
NORMAN SUSDAT
FDA SRS	C7FEJ7QWQE
PubChem	21151017
ChemSpider	20087458.0

Resources

Reference

CAS NUMBER

26342-66-5

NORMAN SUSDAT

FDA SRS

C7FEJ7QWQE

PubChem

21151017

ChemSpider

20087458.0

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

RHODOJAPONIN III

Structure

Physicochemical Descriptors

Cross References