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

Details

• Internal ID: 41c73a8d-02c9-4416-a3f6-a00391cdb95e
• 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),9-diene-4,13-dione
• SMILES (Canonical): CC1=CCC2C(CC(=O)C2(CC3=C(C(=O)CC13)C)C)C(C)C
• SMILES (Isomeric): CC1=CCC2C(CC(=O)C2(CC3=C(C(=O)CC13)C)C)C(C)C
• InChI: InChI=1S/C20H28O2/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/h6,11,14-15,17H,7-10H2,1-5H3
• InChI Key: RQBPREVSQRPKAH-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: 3.00
• Atomic LogP (AlogP): 4.50
• 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	+	0.8059	80.59%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6643	66.43%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5135	51.35%
P-glycoprotein inhibitior	-	0.7403	74.03%
P-glycoprotein substrate	-	0.7305	73.05%
CYP3A4 substrate	+	0.5662	56.62%
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	-	0.8489	84.89%
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	-	0.8861	88.61%
Skin irritation	+	0.5753	57.53%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7170	71.70%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7950	79.50%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5936	59.36%
Acute Oral Toxicity (c)	III	0.5462	54.62%
Estrogen receptor binding	-	0.6812	68.12%
Androgen receptor binding	+	0.5910	59.10%
Thyroid receptor binding	-	0.4900	49.00%
Glucocorticoid receptor binding	+	0.5930	59.30%
Aromatase binding	-	0.7191	71.91%
PPAR gamma	-	0.4935	49.35%
Honey bee toxicity	-	0.7390	73.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.80%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.00%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.81%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	84.49%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.03%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.87%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.76%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.16%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.80%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85139578
• LOTUS: LTS0059307
• wikiData: Q105243215