8-(5-hydroxy-3-methylpentyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

Details

• Internal ID: 10c76fc9-8fbd-48ad-a039-0c99ff24b571
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 8-(5-hydroxy-3-methylpentyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C20H34O2/c1-14(8-11-21)6-9-19(4)15(2)7-10-20(5)16(3)12-17(22)13-18(19)20/h12,14-15,18,21H,6-11,13H2,1-5H3
• InChI Key: YQBWIXCLEMHBEA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7473	74.73%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6143	61.43%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6436	64.36%
BSEP inhibitior	+	0.7013	70.13%
P-glycoprotein inhibitior	-	0.6817	68.17%
P-glycoprotein substrate	-	0.7230	72.30%
CYP3A4 substrate	+	0.5780	57.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.6983	69.83%
CYP2C9 inhibition	-	0.8344	83.44%
CYP2C19 inhibition	-	0.7882	78.82%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.7839	78.39%
CYP2C8 inhibition	-	0.8920	89.20%
CYP inhibitory promiscuity	-	0.8330	83.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9245	92.45%
Skin irritation	+	0.5158	51.58%
Skin corrosion	-	0.9758	97.58%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6751	67.51%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.6440	64.40%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7232	72.32%
Acute Oral Toxicity (c)	III	0.9008	90.08%
Estrogen receptor binding	+	0.7637	76.37%
Androgen receptor binding	+	0.6052	60.52%
Thyroid receptor binding	+	0.6863	68.63%
Glucocorticoid receptor binding	+	0.7281	72.81%
Aromatase binding	+	0.7404	74.04%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8868	88.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9518	95.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.66%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.38%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.29%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.18%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.97%	86.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.55%	97.79%

Plants that contains it

• Casearia sylvestris

Cross-Links

• PubChem: 163024732
• LOTUS: LTS0086514
• wikiData: Q104201963