3a,10-Dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione

Details

• Internal ID: 1996f845-c811-470e-ac1d-4ec60d7d588d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
• IUPAC Name: 3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,3,4,7,8,11-hexahydrocyclopenta[11]annulene-2,5-dione
• InChI: InChI=1S/C20H28O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,19H,4,6,8-9,11-12H2,1-3,5H3
• InChI Key: AOGLMAUPEFEKHF-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): 34.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.81
• 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	+	0.9957	99.57%
Caco-2	+	0.8648	86.48%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6299	62.99%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.8016	80.16%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.7731	77.31%
P-glycoprotein inhibitior	-	0.7903	79.03%
P-glycoprotein substrate	-	0.8322	83.22%
CYP3A4 substrate	+	0.5740	57.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8311	83.11%
CYP3A4 inhibition	-	0.9025	90.25%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	-	0.6973	69.73%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.7696	76.96%
CYP2C8 inhibition	-	0.8353	83.53%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5210	52.10%
Eye corrosion	-	0.9677	96.77%
Eye irritation	-	0.7391	73.91%
Skin irritation	+	0.6299	62.99%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7199	71.99%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.7538	75.38%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5533	55.33%
Acute Oral Toxicity (c)	III	0.7323	73.23%
Estrogen receptor binding	-	0.7975	79.75%
Androgen receptor binding	-	0.5455	54.55%
Thyroid receptor binding	-	0.6069	60.69%
Glucocorticoid receptor binding	+	0.5851	58.51%
Aromatase binding	+	0.5744	57.44%
PPAR gamma	-	0.7095	70.95%
Honey bee toxicity	-	0.8208	82.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9891	98.91%

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	97.90%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.47%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.54%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.84%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.15%	96.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.08%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.72%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73809266
• LOTUS: LTS0132390
• wikiData: Q104915609