EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID201007916

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID201007916


InChI Key	KVXZSWTXYDUXID-IXQBYEQGSA-N
Smiles	CC[C@H](C)C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C
InChI	InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21-,23+,24?,25+,27+,32-,33+,34+,35-/m0/s1

InChI Key

KVXZSWTXYDUXID-IXQBYEQGSA-N

Smiles

CC[C@H](C)C(=O)O[C@@H]1CC(C[C@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C

InChI

InChI=1S/C35H54O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h11,21,23-25,27H,10,12-20H2,1-9H3,(H,38,39)/t21-,23+,24?,25+,27+,32-,33+,34+,35-/m0/s1

Property Name	Value
Molecular Formula	C35H54O5
Molecular Weight	554.4
AlogP	8.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.67
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C35H54O5

Molecular Weight

554.4

AlogP

8.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.67

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	88034-27-9
NORMAN SUSDAT
PubChem	137381
ChemSpider	121056.0

Resources

Reference

CAS NUMBER

88034-27-9

NORMAN SUSDAT

PubChem

137381

ChemSpider

121056.0

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

22-[(2-METHYLBUTANOYL)OXY]-3-OXOOLEAN-12-EN-28-OIC ACID (LANTADENE C)

Structure

Physicochemical Descriptors

Cross References