2-[(1S,2S,6R,8S)-2,6-dimethyl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-en-12-yl]propan-2-ol

Details

• Internal ID: 37760300-8e0a-4a32-bb67-63994faa4332
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,2S,6R,8S)-2,6-dimethyl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-en-12-yl]propan-2-ol
• SMILES (Canonical): CC1CCCC2(C13C=C(C(C2)OO3)C(C)(C)O)C
• SMILES (Isomeric): C[C@H]1CCC[C@]2([C@@]13C=C([C@H](C2)OO3)C(C)(C)O)C
• InChI: InChI=1S/C15H24O3/c1-10-6-5-7-14(4)9-12-11(13(2,3)16)8-15(10,14)18-17-12/h8,10,12,16H,5-7,9H2,1-4H3/t10-,12-,14+,15+/m0/s1
• InChI Key: MEARYUDHAHZZAZ-OBCWZRDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.6938	69.38%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4192	41.92%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9123	91.23%
P-glycoprotein inhibitior	-	0.8900	89.00%
P-glycoprotein substrate	-	0.8118	81.18%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	-	0.7557	75.57%
CYP3A4 inhibition	-	0.7939	79.39%
CYP2C9 inhibition	-	0.7301	73.01%
CYP2C19 inhibition	-	0.6921	69.21%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.6409	64.09%
CYP2C8 inhibition	-	0.6881	68.81%
CYP inhibitory promiscuity	-	0.8128	81.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6182	61.82%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.7948	79.48%
Skin irritation	-	0.6512	65.12%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7671	76.71%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.5639	56.39%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7152	71.52%
Acute Oral Toxicity (c)	III	0.5091	50.91%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5272	52.72%
Thyroid receptor binding	+	0.6436	64.36%
Glucocorticoid receptor binding	-	0.4714	47.14%
Aromatase binding	-	0.5479	54.79%
PPAR gamma	-	0.7481	74.81%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9333	93.33%

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	98.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.12%	92.94%
CHEMBL2581	P07339	Cathepsin D	86.92%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.96%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.00%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.96%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%

Plants that contains it

• Schisandra sphenanthera

Cross-Links

• PubChem: 162870320
• LOTUS: LTS0171971
• wikiData: Q105162112