Scrobicalol

Details

• Internal ID: c9be997c-caa1-452d-9789-34cae812b261
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: (6R,8R)-6-(hydroxymethyl)-2,2,8-trimethyl-3,6,7,8-tetrahydro-1H-azulene-5-carbaldehyde
• InChI: InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h5,9-10,12,16H,4,6-8H2,1-3H3/t10-,12+/m1/s1
• InChI Key: GSICEBAAGIKPSQ-PWSUYJOCSA-N
• Popularity: 3 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): 37.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• DTXSID801125083
• 145545-24-0
• (6R,8R)-1,2,3,6,7,8-Hexahydro-6-(hydroxymethyl)-2,2,8-trimethyl-5-azulenecarboxaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8182	81.82%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5071	50.71%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.8859	88.59%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9046	90.46%
P-glycoprotein inhibitior	-	0.9465	94.65%
P-glycoprotein substrate	-	0.6034	60.34%
CYP3A4 substrate	+	0.5279	52.79%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.8307	83.07%
CYP3A4 inhibition	-	0.8106	81.06%
CYP2C9 inhibition	-	0.7265	72.65%
CYP2C19 inhibition	-	0.7877	78.77%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.7727	77.27%
CYP2C8 inhibition	-	0.8684	86.84%
CYP inhibitory promiscuity	-	0.8139	81.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6113	61.13%
Eye corrosion	-	0.9487	94.87%
Eye irritation	-	0.9144	91.44%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6619	66.19%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.5322	53.22%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6986	69.86%
Acute Oral Toxicity (c)	III	0.6628	66.28%
Estrogen receptor binding	-	0.7863	78.63%
Androgen receptor binding	-	0.6592	65.92%
Thyroid receptor binding	-	0.5467	54.67%
Glucocorticoid receptor binding	-	0.7683	76.83%
Aromatase binding	-	0.8436	84.36%
PPAR gamma	-	0.7902	79.02%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9924	99.24%

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	95.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.90%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.87%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.55%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.64%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.12%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	80.19%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21727965
• LOTUS: LTS0227492
• wikiData: Q77504996