EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	A54682CY7G
EPA CompTox	DTXSID60196913

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

A54682CY7G

EPA CompTox

DTXSID60196913


InChI Key	VYPAPFHUHDWCBI-QQAPFUPGSA-N
Smiles	CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O
InChI	InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

InChI Key

VYPAPFHUHDWCBI-QQAPFUPGSA-N

Smiles

CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(O)=O

InChI

InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

Property Name	Value
Molecular Formula	C35H52O5
Molecular Weight	552.38
AlogP	7.93
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	80.67
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C35H52O5

Molecular Weight

552.38

AlogP

7.93

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

80.67

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	467-82-3
NORMAN SUSDAT
FDA SRS	A54682CY7G
PubChem	15560077
ChemSpider	20141716.0

Resources

Reference

CAS NUMBER

467-82-3

NORMAN SUSDAT

FDA SRS

A54682CY7G

PubChem

15560077

ChemSpider

20141716.0

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

LANTADENE B

Structure

Physicochemical Descriptors

Cross References