EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	6DV5EL78HE
EPA CompTox	DTXSID901045341

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

6DV5EL78HE

EPA CompTox

DTXSID901045341


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


InChI Key	DOYKMKZYLAAOGH-DOEMEAPXSA-N
Smiles	C/C(=CCO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
InChI	InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1

InChI Key

DOYKMKZYLAAOGH-DOEMEAPXSA-N

Smiles

C/C(=CCO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C

InChI

InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1

Property Name	Value
Molecular Formula	C20H32O3
Molecular Weight	320.24
AlogP	4.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	57.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H32O3

Molecular Weight

320.24

AlogP

4.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

57.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1909-91-7
NORMAN SUSDAT
FDA SRS	6DV5EL78HE
PubChem	6438138
ChemSpider	4942630.0

Resources

Reference

CAS NUMBER

1909-91-7

NORMAN SUSDAT

FDA SRS

6DV5EL78HE

PubChem

6438138

ChemSpider

4942630.0


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).

(+)-ISOCUPRESSIC ACID

Structure

Physicochemical Descriptors

Cross References