5-[2-(Hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol

Details

• Internal ID: 31a15fd5-764c-4494-9af9-79e3bd964f78
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentan-1-ol
• SMILES (Canonical): CC(CCC1C(=CCC2C1(CCCC2(C)C)C)CO)CCO
• SMILES (Isomeric): CC(CCC1C(=CCC2C1(CCCC2(C)C)C)CO)CCO
• InChI: InChI=1S/C20H36O2/c1-15(10-13-21)6-8-17-16(14-22)7-9-18-19(2,3)11-5-12-20(17,18)4/h7,15,17-18,21-22H,5-6,8-14H2,1-4H3
• InChI Key: BYXSLLVXSSNAPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.7775	77.75%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6666	66.66%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8507	85.07%
OATP1B3 inhibitior	+	0.9130	91.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6343	63.43%
BSEP inhibitior	-	0.4913	49.13%
P-glycoprotein inhibitior	-	0.8517	85.17%
P-glycoprotein substrate	-	0.7032	70.32%
CYP3A4 substrate	+	0.5518	55.18%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.7927	79.27%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8166	81.66%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.8816	88.16%
CYP2C8 inhibition	-	0.8222	82.22%
CYP inhibitory promiscuity	-	0.6915	69.15%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6527	65.27%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.6866	68.66%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6112	61.12%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5299	52.99%
skin sensitisation	+	0.5747	57.47%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7028	70.28%
Acute Oral Toxicity (c)	III	0.8013	80.13%
Estrogen receptor binding	+	0.6620	66.20%
Androgen receptor binding	-	0.5361	53.61%
Thyroid receptor binding	+	0.6776	67.76%
Glucocorticoid receptor binding	+	0.7088	70.88%
Aromatase binding	-	0.5741	57.41%
PPAR gamma	-	0.5446	54.46%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9717	97.17%

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	98.54%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.32%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.18%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	84.12%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.77%	93.56%

Plants that contains it

• Baccharis pedunculata

Cross-Links

• PubChem: 162980548
• LOTUS: LTS0087205
• wikiData: Q104950108