(1R,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol

Details

• Internal ID: fb4b973f-d9e6-4f3a-9cdd-d344c92523d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol
• SMILES (Canonical): CC1(CC(C23C1CCC(C2)(C(CC3)O)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@](C1)(CC[C@H]2O)[C@H](CC3(C)C)O
• InChI: InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15+/m0/s1
• InChI Key: BWXJQHJHGMZLBT-SZWZKDINSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7398	73.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5674	56.74%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9584	95.84%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6913	69.13%
P-glycoprotein inhibitior	-	0.9364	93.64%
P-glycoprotein substrate	-	0.9113	91.13%
CYP3A4 substrate	+	0.5315	53.15%
CYP2C9 substrate	-	0.5901	59.01%
CYP2D6 substrate	-	0.6964	69.64%
CYP3A4 inhibition	-	0.9227	92.27%
CYP2C9 inhibition	-	0.8749	87.49%
CYP2C19 inhibition	-	0.8829	88.29%
CYP2D6 inhibition	-	0.9705	97.05%
CYP1A2 inhibition	+	0.5611	56.11%
CYP2C8 inhibition	-	0.8831	88.31%
CYP inhibitory promiscuity	-	0.8875	88.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9828	98.28%
Eye irritation	+	0.8023	80.23%
Skin irritation	+	0.6020	60.20%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5902	59.02%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5391	53.91%
Acute Oral Toxicity (c)	III	0.8006	80.06%
Estrogen receptor binding	-	0.6183	61.83%
Androgen receptor binding	+	0.5324	53.24%
Thyroid receptor binding	-	0.6177	61.77%
Glucocorticoid receptor binding	-	0.5745	57.45%
Aromatase binding	-	0.5597	55.97%
PPAR gamma	-	0.7753	77.53%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9490	94.90%

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	94.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.84%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.63%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.94%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.55%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.43%	95.58%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.89%	82.69%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.81%	91.79%
CHEMBL259	P32245	Melanocortin receptor 4	81.43%	95.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.36%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%

Plants that contains it

• Cratoxylum cochinchinense
• Turraea pubescens

Cross-Links

• PubChem: 162902598
• LOTUS: LTS0051180
• wikiData: Q104947745