EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID30978889

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID30978889


InChI Key	GPMRZMZJGUPWPZ-BRBRUXTHSA-N
Smiles	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
InChI	InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1

InChI Key

GPMRZMZJGUPWPZ-BRBRUXTHSA-N

Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O

InChI

InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27+,28-,29-,30+,31-,32+,33+,34+/m1/s1

Property Name	Value
Molecular Formula	C34H50O13
Molecular Weight	666.33
AlogP	0.24
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	201.67
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C34H50O13

Molecular Weight

666.33

AlogP

0.24

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

201.67

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	630-65-9
NORMAN SUSDAT
PubChem	120756
ChemSpider	107795.0

Resources

Reference

CAS NUMBER

630-65-9

NORMAN SUSDAT

PubChem

120756

ChemSpider

107795.0

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...

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Last update: Monday, 3 November 2025

3-[(2,6-DIDEOXY-4-O-PENTOPYRANOSYLHEXOPYRANOSYL)OXY]-5,14-DIHYDROXY-19-OXOCARD-20(22)-ENOLIDE (ERYCHROSIDE)

Structure

Physicochemical Descriptors

Cross References