8-(Hydroxymethyl)-4,14,15,15-tetramethylbicyclo[9.3.1]pentadeca-1(14),4,8-trien-6-ol

Details

• Internal ID: b0f8c47f-9ac6-4bc7-9211-e7a2c4d85afc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-(hydroxymethyl)-4,14,15,15-tetramethylbicyclo[9.3.1]pentadeca-1(14),4,8-trien-6-ol
• InChI: InChI=1S/C20H32O2/c1-14-5-10-19-15(2)6-8-17(20(19,3)4)9-7-16(13-21)12-18(22)11-14/h7,11,17-18,21-22H,5-6,8-10,12-13H2,1-4H3
• InChI Key: GCPPQPWPLQETFO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 4.54
• 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	+	0.9964	99.64%
Caco-2	+	0.8492	84.92%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5512	55.12%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6885	68.85%
BSEP inhibitior	+	0.6767	67.67%
P-glycoprotein inhibitior	-	0.8388	83.88%
P-glycoprotein substrate	-	0.7159	71.59%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	-	0.8066	80.66%
CYP2D6 substrate	-	0.7690	76.90%
CYP3A4 inhibition	-	0.7794	77.94%
CYP2C9 inhibition	-	0.8225	82.25%
CYP2C19 inhibition	-	0.8281	82.81%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.8087	80.87%
CYP2C8 inhibition	-	0.7458	74.58%
CYP inhibitory promiscuity	-	0.7966	79.66%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6510	65.10%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8916	89.16%
Skin irritation	-	0.6707	67.07%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7645	76.45%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6075	60.75%
skin sensitisation	+	0.5293	52.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5630	56.30%
Acute Oral Toxicity (c)	III	0.8303	83.03%
Estrogen receptor binding	+	0.5597	55.97%
Androgen receptor binding	-	0.5812	58.12%
Thyroid receptor binding	+	0.6523	65.23%
Glucocorticoid receptor binding	+	0.6089	60.89%
Aromatase binding	+	0.6751	67.51%
PPAR gamma	+	0.6347	63.47%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8936	89.36%

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	97.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.62%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.30%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	84.82%	97.79%
CHEMBL4208	P20618	Proteasome component C5	84.14%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.91%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	82.23%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586212
• LOTUS: LTS0162470
• wikiData: Q104167051