3a,5,5,7a-Tetramethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene-1,7-diol

Details

• Internal ID: 42017031-7f3d-44a0-9fff-9f0711bdfb1e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: 3a,5,5,7a-tetramethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene-1,7-diol
• InChI: InChI=1S/C15H24O2/c1-13(2)7-9-10(8-13)14(3)6-5-11(16)15(14,4)12(9)17/h8-9,11-12,16-17H,5-7H2,1-4H3
• InChI Key: RCYZLITTYILPNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.50
• 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	+	0.9938	99.38%
Caco-2	+	0.7592	75.92%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5364	53.64%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7765	77.65%
P-glycoprotein inhibitior	-	0.9505	95.05%
P-glycoprotein substrate	-	0.8850	88.50%
CYP3A4 substrate	+	0.5355	53.55%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.8098	80.98%
CYP2C19 inhibition	-	0.7715	77.15%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.6386	63.86%
CYP2C8 inhibition	-	0.9082	90.82%
CYP inhibitory promiscuity	-	0.7511	75.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5209	52.09%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9199	91.99%
Skin irritation	+	0.6055	60.55%
Skin corrosion	-	0.9115	91.15%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6183	61.83%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5395	53.95%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7488	74.88%
Acute Oral Toxicity (c)	I	0.3932	39.32%
Estrogen receptor binding	-	0.7288	72.88%
Androgen receptor binding	+	0.5655	56.55%
Thyroid receptor binding	-	0.4911	49.11%
Glucocorticoid receptor binding	-	0.6542	65.42%
Aromatase binding	+	0.5322	53.22%
PPAR gamma	-	0.8007	80.07%
Honey bee toxicity	-	0.9458	94.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8511	85.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.41%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.98%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.88%	95.38%
CHEMBL2581	P07339	Cathepsin D	82.35%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.24%	94.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065661
• LOTUS: LTS0137817
• wikiData: Q104196479