9-(Hydroxymethyl)-4,15,16,16-tetramethyl-5-oxatricyclo[10.3.1.04,6]hexadec-9-en-15-ol

Details

• Internal ID: 4d0d9af0-4e98-467f-9256-006a294b3479
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 9-(hydroxymethyl)-4,15,16,16-tetramethyl-5-oxatricyclo[10.3.1.04,6]hexadec-9-en-15-ol
• SMILES (Canonical): CC1(C2CCC(C1CCC3(C(O3)CCC(=CC2)CO)C)(C)O)C
• SMILES (Isomeric): CC1(C2CCC(C1CCC3(C(O3)CCC(=CC2)CO)C)(C)O)C
• InChI: InChI=1S/C20H34O3/c1-18(2)15-7-5-14(13-21)6-8-17-20(4,23-17)12-10-16(18)19(3,22)11-9-15/h5,15-17,21-22H,6-13H2,1-4H3
• InChI Key: QAOCILWSSJVYIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 3
• 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	+	0.9909	99.09%
Caco-2	+	0.7812	78.12%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5703	57.03%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6583	65.83%
BSEP inhibitior	-	0.4533	45.33%
P-glycoprotein inhibitior	-	0.9170	91.70%
P-glycoprotein substrate	-	0.7363	73.63%
CYP3A4 substrate	+	0.5893	58.93%
CYP2C9 substrate	-	0.5791	57.91%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.5413	54.13%
CYP2C9 inhibition	-	0.6920	69.20%
CYP2C19 inhibition	-	0.7532	75.32%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.7327	73.27%
CYP2C8 inhibition	-	0.7284	72.84%
CYP inhibitory promiscuity	-	0.8155	81.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6374	63.74%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.9430	94.30%
Skin irritation	-	0.7181	71.81%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.7007	70.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.4673	46.73%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6351	63.51%
skin sensitisation	-	0.5864	58.64%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7404	74.04%
Acute Oral Toxicity (c)	III	0.7067	70.67%
Estrogen receptor binding	+	0.7439	74.39%
Androgen receptor binding	-	0.5716	57.16%
Thyroid receptor binding	+	0.7425	74.25%
Glucocorticoid receptor binding	+	0.8158	81.58%
Aromatase binding	+	0.6642	66.42%
PPAR gamma	-	0.5856	58.56%
Honey bee toxicity	-	0.9216	92.16%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8480	84.80%

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	96.31%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.83%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.68%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	86.33%	88.81%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.89%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.46%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%

Plants that contains it

• Bursera suntui

Cross-Links

• PubChem: 162867107
• LOTUS: LTS0117567
• wikiData: Q105217538