1,1,4a,7-Tetramethyl-7-(oxiran-2-yl)-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one

Details

• Internal ID: ab6d7c58-87b4-4171-a84d-1c03dcd756b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,1,4a,7-tetramethyl-7-(oxiran-2-yl)-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
• SMILES (Canonical): CC1(CCCC2(C1CC(=O)C3=C2CCC(C3)(C)C4CO4)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(=O)C3=C2CCC(C3)(C)C4CO4)C)C
• InChI: InChI=1S/C20H30O2/c1-18(2)7-5-8-20(4)14-6-9-19(3,17-12-22-17)11-13(14)15(21)10-16(18)20/h16-17H,5-12H2,1-4H3
• InChI Key: CGGITVRBERXNTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• 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	+	0.8606	86.06%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7030	70.30%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8631	86.31%
OATP1B3 inhibitior	+	0.9749	97.49%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7789	77.89%
P-glycoprotein inhibitior	-	0.5731	57.31%
P-glycoprotein substrate	-	0.8898	88.98%
CYP3A4 substrate	+	0.6010	60.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.9071	90.71%
CYP2C9 inhibition	-	0.6565	65.65%
CYP2C19 inhibition	+	0.5415	54.15%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.6661	66.61%
CYP2C8 inhibition	-	0.8493	84.93%
CYP inhibitory promiscuity	-	0.7959	79.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.6692	66.92%
Skin irritation	-	0.7045	70.45%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5672	56.72%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5531	55.31%
skin sensitisation	-	0.5431	54.31%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6398	63.98%
Acute Oral Toxicity (c)	III	0.6964	69.64%
Estrogen receptor binding	+	0.6334	63.34%
Androgen receptor binding	+	0.6308	63.08%
Thyroid receptor binding	+	0.5966	59.66%
Glucocorticoid receptor binding	+	0.7367	73.67%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6075	60.75%
Honey bee toxicity	-	0.8193	81.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9756	97.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.43%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	90.31%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.53%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.36%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.90%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.49%	90.71%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	80.74%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.38%	82.69%

Plants that contains it

• Vellozia nanuzae

Cross-Links

• PubChem: 14191471
• LOTUS: LTS0002929
• wikiData: Q104957646