(3aS,4R)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol

Details

• Internal ID: 031eb320-3f2b-40ab-b84a-8f0b2e75c598
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3aS,4R)-7-(hydroxymethyl)-2,2-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
• InChI: InChI=1S/C15H22O2/c1-9-13(17)11-7-14(2,3)6-10(11)12(8-16)15(9)4-5-15/h11,13,16-17H,1,4-8H2,2-3H3/t11-,13-/m0/s1
• InChI Key: JHBDUVWVSRZMOV-AAEUAGOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 2
• 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	+	0.9926	99.26%
Caco-2	+	0.6046	60.46%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5943	59.43%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.8649	86.49%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.8782	87.82%
P-glycoprotein inhibitior	-	0.9037	90.37%
P-glycoprotein substrate	-	0.8548	85.48%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7194	71.94%
CYP3A4 inhibition	-	0.8544	85.44%
CYP2C9 inhibition	-	0.7534	75.34%
CYP2C19 inhibition	-	0.7051	70.51%
CYP2D6 inhibition	-	0.8706	87.06%
CYP1A2 inhibition	-	0.6675	66.75%
CYP2C8 inhibition	-	0.7966	79.66%
CYP inhibitory promiscuity	+	0.5139	51.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.9643	96.43%
Eye irritation	+	0.7331	73.31%
Skin irritation	-	0.7439	74.39%
Skin corrosion	-	0.9316	93.16%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4677	46.77%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6476	64.76%
skin sensitisation	-	0.5661	56.61%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5275	52.75%
Acute Oral Toxicity (c)	III	0.6408	64.08%
Estrogen receptor binding	-	0.6082	60.82%
Androgen receptor binding	-	0.6306	63.06%
Thyroid receptor binding	-	0.6286	62.86%
Glucocorticoid receptor binding	-	0.5381	53.81%
Aromatase binding	-	0.7282	72.82%
PPAR gamma	-	0.7612	76.12%
Honey bee toxicity	-	0.8771	87.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9843	98.43%

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	95.42%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.17%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.45%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.63%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.32%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	80.59%	98.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585772
• LOTUS: LTS0042864
• wikiData: Q105127854