(4aR,5S,8aR,9aS)-3,3,4a,5-tetramethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzodioxol-9a-ol

Details

• Internal ID: 4babb0be-36db-46e2-b5e1-e55bbe1e50a7
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,2-dioxolanes
• IUPAC Name: (4aR,5S,8aR,9aS)-3,3,4a,5-tetramethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzodioxol-9a-ol
• InChI: InChI=1S/C15H24O3/c1-10-6-5-7-11-8-15(16)12(9-14(10,11)4)13(2,3)17-18-15/h9-11,16H,5-8H2,1-4H3/t10-,11+,14+,15-/m0/s1
• InChI Key: UUSCHOCDYWYUOQ-DRABBMOASA-N
• Popularity: 2 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): 38.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.8417	84.17%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5806	58.06%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8931	89.31%
P-glycoprotein inhibitior	-	0.8964	89.64%
P-glycoprotein substrate	-	0.8516	85.16%
CYP3A4 substrate	+	0.5276	52.76%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7534	75.34%
CYP3A4 inhibition	-	0.7808	78.08%
CYP2C9 inhibition	-	0.8627	86.27%
CYP2C19 inhibition	-	0.7758	77.58%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.6164	61.64%
CYP2C8 inhibition	-	0.8450	84.50%
CYP inhibitory promiscuity	-	0.8429	84.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.3756	37.56%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7308	73.08%
Skin irritation	+	0.5143	51.43%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6645	66.45%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6199	61.99%
skin sensitisation	-	0.7495	74.95%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6715	67.15%
Acute Oral Toxicity (c)	III	0.4766	47.66%
Estrogen receptor binding	-	0.6163	61.63%
Androgen receptor binding	-	0.5517	55.17%
Thyroid receptor binding	+	0.7479	74.79%
Glucocorticoid receptor binding	-	0.5422	54.22%
Aromatase binding	-	0.5295	52.95%
PPAR gamma	-	0.6511	65.11%
Honey bee toxicity	-	0.9542	95.42%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9822	98.22%

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	93.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.44%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.15%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.83%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.05%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.91%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.40%	95.56%

Plants that contains it

• Ligularia lamarum

Cross-Links

• PubChem: 101780473
• LOTUS: LTS0000120
• wikiData: Q105279557