4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,14a-octahydro-1H-picene-3,10-dione

Details

• Internal ID: a0365250-8960-4eed-a687-11a3b58568f6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,14a-octahydro-1H-picene-3,10-dione
• InChI: InChI=1S/C29H40O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-22H,10-15,17H2,1-7H3
• InChI Key: OZXHGDBEMSKSQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₂
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.302830514 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 7.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

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	+	0.4884	48.84%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.9676	96.76%
P-glycoprotein inhibitior	+	0.6696	66.96%
P-glycoprotein substrate	-	0.6713	67.13%
CYP3A4 substrate	+	0.6593	65.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.8347	83.47%
CYP2C19 inhibition	-	0.5481	54.81%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	+	0.4464	44.64%
CYP inhibitory promiscuity	-	0.8207	82.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5107	51.07%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9014	90.14%
Skin irritation	+	0.5292	52.92%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7325	73.25%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5416	54.16%
skin sensitisation	+	0.7636	76.36%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5997	59.97%
Acute Oral Toxicity (c)	III	0.7793	77.93%
Estrogen receptor binding	+	0.7767	77.67%
Androgen receptor binding	+	0.7427	74.27%
Thyroid receptor binding	+	0.7992	79.92%
Glucocorticoid receptor binding	+	0.8216	82.16%
Aromatase binding	+	0.7698	76.98%
PPAR gamma	+	0.7331	73.31%
Honey bee toxicity	-	0.7412	74.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.65%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.56%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.36%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.25%	82.69%
CHEMBL2581	P07339	Cathepsin D	86.52%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.78%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.88%	93.03%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.93%	85.30%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.07%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.99%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	80.71%	98.03%

Plants that contains it

• Tetrapanax papyrifer

Cross-Links

• PubChem: 163044932
• LOTUS: LTS0232829
• wikiData: Q105204212