EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID20949785

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID20949785


InChI Key	KEOITPILCOILGM-LLJOFIFVSA-N
Smiles	O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1
InChI	InChI=1/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)

InChI Key

KEOITPILCOILGM-LLJOFIFVSA-N

Smiles

O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1

InChI

InChI=1/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)

Property Name	Value
Molecular Formula	C41H66O12
Molecular Weight	750.46
AlogP	3.52
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	195.6
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C41H66O12

Molecular Weight

750.46

AlogP

3.52

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

195.6

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	27013-91-8
NORMAN SUSDAT
PubChem	73296
ChemSpider	66036.0

Resources

Reference

CAS NUMBER

27013-91-8

NORMAN SUSDAT

PubChem

73296

ChemSpider

66036.0

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

(4A)-3ß-[[2-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-A-L-ARABINOPYRANOSYL]OXY]-23-HYDROXYOLEAN-12-EN-28-OIC ACID

Structure

Physicochemical Descriptors

Cross References