5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

Details

• Internal ID: 781be8a9-e455-4f92-9e14-96953d5ff02e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
• SMILES (Canonical): CC1C2CCC3C4(CCC(=O)C(C4CCC3(C2)C1=O)(C)C)C
• SMILES (Isomeric): CC1C2CCC3C4(CCC(=O)C(C4CCC3(C2)C1=O)(C)C)C
• InChI: InChI=1S/C20H30O2/c1-12-13-5-6-15-19(4)9-8-16(21)18(2,3)14(19)7-10-20(15,11-13)17(12)22/h12-15H,5-11H2,1-4H3
• InChI Key: AOKWRIUNTPXSIR-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): 34.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.41
• 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	+	0.9964	99.64%
Caco-2	+	0.7598	75.98%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6966	69.66%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9812	98.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8460	84.60%
P-glycoprotein inhibitior	-	0.5929	59.29%
P-glycoprotein substrate	-	0.8319	83.19%
CYP3A4 substrate	+	0.6104	61.04%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.7734	77.34%
CYP3A4 inhibition	-	0.9236	92.36%
CYP2C9 inhibition	-	0.8112	81.12%
CYP2C19 inhibition	-	0.8067	80.67%
CYP2D6 inhibition	-	0.9634	96.34%
CYP1A2 inhibition	-	0.8790	87.90%
CYP2C8 inhibition	-	0.8742	87.42%
CYP inhibitory promiscuity	-	0.9539	95.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.8835	88.35%
Skin irritation	+	0.5689	56.89%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7071	70.71%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6448	64.48%
skin sensitisation	+	0.6767	67.67%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6160	61.60%
Acute Oral Toxicity (c)	III	0.6464	64.64%
Estrogen receptor binding	+	0.8615	86.15%
Androgen receptor binding	+	0.5745	57.45%
Thyroid receptor binding	+	0.6137	61.37%
Glucocorticoid receptor binding	+	0.5796	57.96%
Aromatase binding	-	0.6026	60.26%
PPAR gamma	+	0.5906	59.06%
Honey bee toxicity	-	0.8262	82.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9774	97.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	91.06%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.44%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.85%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.78%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.36%	91.11%

Plants that contains it

• Liochlaena subulata

Cross-Links

• PubChem: 163006999
• LOTUS: LTS0189487
• wikiData: Q104915757