Atlanticone C

Details

• Internal ID: 9968db62-2988-48f0-9cea-28b30453ef92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
• InChI: InChI=1S/C15H20O2/c1-14(2)6-9-12(7-14)15(3)5-4-11(15)10(8-16)13(9)17/h6,12,16H,4-5,7-8H2,1-3H3/t12-,15-/m0/s1
• InChI Key: ZLGGVPMOVRRRMZ-WFASDCNBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
• (7aR,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,7,7a-tetrahydrocyclobuta(e)inden-4-one
• RefChem:115435
• CHEBI:211308

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8273	82.73%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6084	60.84%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5841	58.41%
BSEP inhibitior	-	0.8515	85.15%
P-glycoprotein inhibitior	-	0.9399	93.99%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	+	0.5650	56.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.7125	71.25%
CYP2C19 inhibition	-	0.7189	71.89%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.6204	62.04%
CYP2C8 inhibition	-	0.9548	95.48%
CYP inhibitory promiscuity	-	0.7450	74.50%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5376	53.76%
Eye corrosion	-	0.9806	98.06%
Eye irritation	+	0.6926	69.26%
Skin irritation	+	0.5067	50.67%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6797	67.97%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5435	54.35%
skin sensitisation	-	0.6108	61.08%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4530	45.30%
Acute Oral Toxicity (c)	III	0.7868	78.68%
Estrogen receptor binding	-	0.8422	84.22%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5374	53.74%
Glucocorticoid receptor binding	-	0.5956	59.56%
Aromatase binding	-	0.7917	79.17%
PPAR gamma	+	0.5220	52.20%
Honey bee toxicity	-	0.9247	92.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9810	98.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.79%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.51%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.05%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11770332
• LOTUS: LTS0058882
• wikiData: Q77493126