3,10,14-Trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione

Details

• Internal ID: fd0909e2-fedf-4229-a2b3-5190ccc694a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids
• IUPAC Name: 3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,9-triene-4,13-dione
• InChI: InChI=1S/C20H26O2/c1-11(2)14-9-19(22)20(5)10-16-13(4)18(21)8-15(16)12(3)6-7-17(14)20/h6,9,11,15,17H,7-8,10H2,1-5H3
• InChI Key: CRVZZEWIQHZNLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.193280068 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 4.42
• 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	+	0.9975	99.75%
Caco-2	+	0.8562	85.62%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6643	66.43%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6545	65.45%
P-glycoprotein inhibitior	-	0.7897	78.97%
P-glycoprotein substrate	-	0.7455	74.55%
CYP3A4 substrate	+	0.5371	53.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.8779	87.79%
CYP2C19 inhibition	-	0.7305	73.05%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.8747	87.47%
CYP2C8 inhibition	-	0.9079	90.79%
CYP inhibitory promiscuity	-	0.8853	88.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8717	87.17%
Carcinogenicity (trinary)	Non-required	0.4799	47.99%
Eye corrosion	-	0.9627	96.27%
Eye irritation	-	0.8896	88.96%
Skin irritation	+	0.5753	57.53%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7254	72.54%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.7950	79.50%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5471	54.71%
Acute Oral Toxicity (c)	III	0.5462	54.62%
Estrogen receptor binding	-	0.5896	58.96%
Androgen receptor binding	+	0.5719	57.19%
Thyroid receptor binding	+	0.5616	56.16%
Glucocorticoid receptor binding	+	0.6999	69.99%
Aromatase binding	-	0.6865	68.65%
PPAR gamma	+	0.6408	64.08%
Honey bee toxicity	-	0.7437	74.37%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.71%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.69%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.82%	96.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.72%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.71%	96.47%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.42%	86.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.47%	85.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863892
• LOTUS: LTS0058340
• wikiData: Q104968959