3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one

Details

• Internal ID: ba570030-e59b-4036-a5fa-bf63e48aee58
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids
• IUPAC Name: 3,3a-dihydroxy-1,1,7,7a-tetramethyl-3,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-2-one
• InChI: InChI=1S/C15H24O3/c1-8-6-5-7-15(18)12(17)10(16)9-11(13(9,2)3)14(8,15)4/h8-9,11-12,17-18H,5-7H2,1-4H3
• InChI Key: YIZZSHZWGWWBGE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.5810	58.10%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7205	72.05%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9455	94.55%
P-glycoprotein inhibitior	-	0.9002	90.02%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	+	0.5751	57.51%
CYP2C9 substrate	+	0.5020	50.20%
CYP2D6 substrate	-	0.8007	80.07%
CYP3A4 inhibition	-	0.8110	81.10%
CYP2C9 inhibition	-	0.7312	73.12%
CYP2C19 inhibition	-	0.7638	76.38%
CYP2D6 inhibition	-	0.9562	95.62%
CYP1A2 inhibition	-	0.5938	59.38%
CYP2C8 inhibition	-	0.9160	91.60%
CYP inhibitory promiscuity	-	0.9735	97.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6163	61.63%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8695	86.95%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8827	88.27%
Ames mutagenesis	-	0.8823	88.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6810	68.10%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5473	54.73%
skin sensitisation	-	0.6553	65.53%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5724	57.24%
Acute Oral Toxicity (c)	III	0.5879	58.79%
Estrogen receptor binding	+	0.7323	73.23%
Androgen receptor binding	+	0.6207	62.07%
Thyroid receptor binding	-	0.5273	52.73%
Glucocorticoid receptor binding	+	0.5575	55.75%
Aromatase binding	-	0.5226	52.26%
PPAR gamma	-	0.7867	78.67%
Honey bee toxicity	-	0.9114	91.14%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9217	92.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.86%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.49%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.07%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.51%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	85.71%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.78%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74399990
• LOTUS: LTS0215344
• wikiData: Q105349135