EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	COIUWGNHAYDCDZ-UHFFFAOYSA-N
Smiles	O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC23C
InChI	InChI=1/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3

InChI Key

COIUWGNHAYDCDZ-UHFFFAOYSA-N

Smiles

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC23C

InChI

InChI=1/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3

Property Name	Value
Molecular Formula	C35H54O14
Molecular Weight	698.35
AlogP	-0.75
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	225.06
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C35H54O14

Molecular Weight

698.35

AlogP

-0.75

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

225.06

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	20231-81-6
NORMAN SUSDAT
PubChem	348483

Resources

Reference

CAS NUMBER

20231-81-6

NORMAN SUSDAT

PubChem

348483

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

(3ß,5A)-3-[(6-O-ß-D-GLUCOPYRANOSYL-ß-D-GLUCOPYRANOSYL)OXY]-14-HYDROXYCARD-20(22)-ENOLIDE

Structure

Physicochemical Descriptors

Cross References