8-ethyl-9-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

Details

• Internal ID: 8b3b83eb-1252-4703-937b-f2f2ea68e711
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-ethyl-9-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
• InChI: InChI=1S/C20H28O2/c1-6-13-12(2)7-8-14-18(13)15(21)11-16-19(3,4)17(22)9-10-20(14,16)5/h7-8,15-16,21H,6,9-11H2,1-5H3
• InChI Key: SPRVDTUYOZAJAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8619	86.19%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7311	73.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9791	97.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4708	47.08%
P-glycoprotein inhibitior	-	0.7644	76.44%
P-glycoprotein substrate	-	0.8603	86.03%
CYP3A4 substrate	+	0.5961	59.61%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6685	66.85%
CYP3A4 inhibition	-	0.7440	74.40%
CYP2C9 inhibition	-	0.7967	79.67%
CYP2C19 inhibition	-	0.7952	79.52%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.5888	58.88%
CYP2C8 inhibition	-	0.6100	61.00%
CYP inhibitory promiscuity	-	0.7680	76.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.7113	71.13%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8785	87.85%
Skin irritation	-	0.5726	57.26%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	+	0.5009	50.09%
Human Ether-a-go-go-Related Gene inhibition	+	0.7469	74.69%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7467	74.67%
skin sensitisation	-	0.6460	64.60%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8232	82.32%
Acute Oral Toxicity (c)	III	0.7547	75.47%
Estrogen receptor binding	+	0.6569	65.69%
Androgen receptor binding	+	0.5544	55.44%
Thyroid receptor binding	+	0.7502	75.02%
Glucocorticoid receptor binding	+	0.6591	65.91%
Aromatase binding	-	0.6007	60.07%
PPAR gamma	+	0.6533	65.33%
Honey bee toxicity	-	0.8773	87.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.66%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL240	Q12809	HERG	85.90%	89.76%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.44%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.18%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.66%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.42%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%

Plants that contains it

• Vellozia piresiana

Cross-Links

• PubChem: 162820584
• LOTUS: LTS0066036
• wikiData: Q104197497