EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID60420462

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID60420462


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GJYZRMAFYKGFKM-FLUGPJFHSA-N
Smiles	CC1CC=C(C)C(CCC(C)=CCCC2(C)C(CCCO)C(CCC2(C)O)=C(/C)C=O)C1(C)C
InChI	InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+

InChI Key

GJYZRMAFYKGFKM-FLUGPJFHSA-N

Smiles

CC1CC=C(C)C(CCC(C)=CCCC2(C)C(CCCO)C(CCC2(C)O)=C(/C)C=O)C1(C)C

InChI

InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3/b22-11+,26-24+

Property Name	Value
Molecular Formula	C31H52O3
Molecular Weight	472.39
AlogP	7.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	57.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C31H52O3

Molecular Weight

472.39

AlogP

7.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

57.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	81456-96-4
NORMAN SUSDAT
PubChem	57523217
ChemSpider	10280127.0

Resources

Reference

CAS NUMBER

81456-96-4

NORMAN SUSDAT

PubChem

57523217

ChemSpider

10280127.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

.ALPHA.-IRIGERMANAL

Structure

Physicochemical Descriptors

Cross References