(4aR,7R,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulene-7,9-diol

Details

• Internal ID: 177e0ace-4fe2-4bb6-8db0-3c572a94f6a9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (4aR,7R,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulene-7,9-diol
• InChI: InChI=1S/C15H26O2/c1-10-8-12-14(2,3)6-5-7-15(12,4)13(17)9-11(10)16/h8,11-13,16-17H,5-7,9H2,1-4H3/t11-,12-,13-,15-/m1/s1
• InChI Key: GYYSPLLFNGCFSK-RGCMKSIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• 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	+	0.9926	99.26%
Caco-2	+	0.8121	81.21%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5128	51.28%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9304	93.04%
P-glycoprotein inhibitior	-	0.9227	92.27%
P-glycoprotein substrate	-	0.8802	88.02%
CYP3A4 substrate	+	0.5052	50.52%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.7889	78.89%
CYP2C9 inhibition	-	0.6856	68.56%
CYP2C19 inhibition	-	0.6837	68.37%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.6389	63.89%
CYP2C8 inhibition	-	0.8053	80.53%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5786	57.86%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.6622	66.22%
Skin irritation	+	0.5719	57.19%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.7537	75.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5921	59.21%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6199	61.99%
skin sensitisation	+	0.5327	53.27%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7846	78.46%
Acute Oral Toxicity (c)	I	0.3798	37.98%
Estrogen receptor binding	-	0.5532	55.32%
Androgen receptor binding	-	0.6906	69.06%
Thyroid receptor binding	-	0.4885	48.85%
Glucocorticoid receptor binding	-	0.5499	54.99%
Aromatase binding	-	0.6292	62.92%
PPAR gamma	-	0.8082	80.82%
Honey bee toxicity	-	0.8831	88.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9579	95.79%

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	90.72%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.81%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.68%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.97%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.88%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.07%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.97%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.21%	86.33%

Plants that contains it

• Illicium micranthum subsp. tsangii

Cross-Links

• PubChem: 10586046
• LOTUS: LTS0054208
• wikiData: Q105024258