EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30878214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30878214


InChI Key	VJILEYKNALCDDV-OIISXLGYSA-N
Smiles	O=C(O)C1(C)CCCC2(C3=CC(O)=CC=C3CCC12)C
InChI	InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)

InChI Key

VJILEYKNALCDDV-OIISXLGYSA-N

Smiles

O=C(O)C1(C)CCCC2(C3=CC(O)=CC=C3CCC12)C

InChI

InChI=1/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)

Property Name	Value
Molecular Formula	C17H22O3
Molecular Weight	274.16
AlogP	3.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H22O3

Molecular Weight

274.16

AlogP

3.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

57.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5947-49-9
NORMAN SUSDAT
PubChem	93017

Resources

Reference

CAS NUMBER

5947-49-9

NORMAN SUSDAT

PubChem

93017


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).

(1S,4AS,10AR)-1,2,3,4,4A,9,10,10A-OCTAHYDRO-6-HYDROXY-1,4A-DIMETHYLPHENANTHRENE-1-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References