(2R,4S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-4-ol

Details

• Internal ID: 0ddbdc96-d52a-407a-9c7b-8c7529dc1691
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (2R,4S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-4-ol
• SMILES (Canonical): CC1CC(C2C13CCC(=C)C(C3)C2(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](C2C13CCC(=C)[C@@H](C3)C2(C)C)O
• InChI: InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13?,15?/m1/s1
• InChI Key: XXEZIFFYVUWPSP-BIEYCCQWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6506	65.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.7099	70.99%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.8533	85.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.8065	80.65%
CYP3A4 substrate	+	0.5617	56.17%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.7262	72.62%
CYP2C19 inhibition	-	0.7402	74.02%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.7133	71.33%
CYP2C8 inhibition	-	0.9220	92.20%
CYP inhibitory promiscuity	-	0.8660	86.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	-	0.9672	96.72%
Eye irritation	+	0.6039	60.39%
Skin irritation	+	0.7332	73.32%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6178	61.78%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6605	66.05%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7339	73.39%
Acute Oral Toxicity (c)	III	0.8526	85.26%
Estrogen receptor binding	-	0.7613	76.13%
Androgen receptor binding	+	0.5238	52.38%
Thyroid receptor binding	-	0.6926	69.26%
Glucocorticoid receptor binding	-	0.5473	54.73%
Aromatase binding	-	0.6795	67.95%
PPAR gamma	-	0.7461	74.61%
Honey bee toxicity	-	0.7882	78.82%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.71%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.27%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.75%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.68%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	80.44%	95.93%

Plants that contains it

• Platycladus orientalis

Cross-Links

• PubChem: 5315465
• LOTUS: LTS0159867
• wikiData: Q105343987