4-(Hydroxymethyl)-4,6a,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-ol

Details

• Internal ID: fa782e7b-1ea6-413e-aaab-a87bb51c1f11
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 4-(hydroxymethyl)-4,6a,8,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-ol
• InChI: InChI=1S/C22H32O2/c1-14-6-7-15-12-17-21(3)10-5-9-20(2,13-23)16(21)8-11-22(17,4)18(15)19(14)24/h6-7,16-17,23-24H,5,8-13H2,1-4H3
• InChI Key: QLLVZMNPEACNBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8943	89.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7359	73.59%
OATP2B1 inhibitior	-	0.8689	86.89%
OATP1B1 inhibitior	+	0.7991	79.91%
OATP1B3 inhibitior	-	0.3583	35.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6029	60.29%
P-glycoprotein inhibitior	-	0.8264	82.64%
P-glycoprotein substrate	-	0.6764	67.64%
CYP3A4 substrate	+	0.6372	63.72%
CYP2C9 substrate	+	0.6220	62.20%
CYP2D6 substrate	+	0.3754	37.54%
CYP3A4 inhibition	-	0.6282	62.82%
CYP2C9 inhibition	-	0.5994	59.94%
CYP2C19 inhibition	-	0.5716	57.16%
CYP2D6 inhibition	-	0.9310	93.10%
CYP1A2 inhibition	+	0.9200	92.00%
CYP2C8 inhibition	+	0.5169	51.69%
CYP inhibitory promiscuity	+	0.5310	53.10%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9751	97.51%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7002	70.02%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6697	66.97%
skin sensitisation	-	0.8228	82.28%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9284	92.84%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	+	0.8289	82.89%
Androgen receptor binding	+	0.5955	59.55%
Thyroid receptor binding	+	0.7659	76.59%
Glucocorticoid receptor binding	+	0.7853	78.53%
Aromatase binding	+	0.7497	74.97%
PPAR gamma	+	0.7128	71.28%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	96.77%	91.11%
CHEMBL233	P35372	Mu opioid receptor	94.99%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.30%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.01%	93.99%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.20%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.80%	92.94%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.73%	91.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.29%	91.79%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.47%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74423123
• LOTUS: LTS0232581
• wikiData: Q104195939