3b,6,6,9a-Tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one

Details

• Internal ID: 9817554e-2ead-46a6-ab8c-7811e7cda62c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
• IUPAC Name: 3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
• InChI: InChI=1S/C20H28O2/c1-18(2)15-7-9-19(3)14-12-22-11-13(14)5-6-16(19)20(15,4)10-8-17(18)21/h11-12,15-16H,5-10H2,1-4H3
• InChI Key: ZSAKOJOVIGHCNS-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): 30.20 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.91
• 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	+	0.9223	92.23%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6546	65.46%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9766	97.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7396	73.96%
P-glycoprotein inhibitior	-	0.6035	60.35%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	0.5652	56.52%
CYP2D6 substrate	-	0.7276	72.76%
CYP3A4 inhibition	-	0.7983	79.83%
CYP2C9 inhibition	-	0.7583	75.83%
CYP2C19 inhibition	+	0.6695	66.95%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	-	0.6191	61.91%
CYP2C8 inhibition	-	0.8093	80.93%
CYP inhibitory promiscuity	-	0.8107	81.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.6080	60.80%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7768	77.68%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5709	57.09%
skin sensitisation	-	0.5827	58.27%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5562	55.62%
Acute Oral Toxicity (c)	III	0.6552	65.52%
Estrogen receptor binding	+	0.6809	68.09%
Androgen receptor binding	+	0.5543	55.43%
Thyroid receptor binding	+	0.6303	63.03%
Glucocorticoid receptor binding	+	0.6265	62.65%
Aromatase binding	+	0.6382	63.82%
PPAR gamma	+	0.5363	53.63%
Honey bee toxicity	-	0.8240	82.40%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9823	98.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.23%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.08%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.98%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.77%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.14%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.68%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.62%	82.69%
CHEMBL2581	P07339	Cathepsin D	81.08%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73838132
• LOTUS: LTS0104656
• wikiData: Q105382377