Suberosol A

Details

• Internal ID: 27354903-82e2-435e-87ae-b435062f5b5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3S,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol
• InChI: InChI=1S/C15H24O2/c1-9-5-6-13-15(4,17-13)12(16)7-11-10(9)8-14(11,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m1/s1
• InChI Key: FWFSLBQGEMBSLF-ZHZXCYKASA-N
• Popularity: 3 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): 32.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL509590

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.7551	75.51%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4872	48.72%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8428	84.28%
P-glycoprotein inhibitior	-	0.8895	88.95%
P-glycoprotein substrate	-	0.8605	86.05%
CYP3A4 substrate	+	0.6115	61.15%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7319	73.19%
CYP3A4 inhibition	-	0.7635	76.35%
CYP2C9 inhibition	-	0.5943	59.43%
CYP2C19 inhibition	+	0.5531	55.31%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	+	0.6407	64.07%
CYP2C8 inhibition	-	0.6540	65.40%
CYP inhibitory promiscuity	-	0.9277	92.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.7363	73.63%
Skin irritation	+	0.5171	51.71%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6151	61.51%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5648	56.48%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4782	47.82%
Acute Oral Toxicity (c)	III	0.7099	70.99%
Estrogen receptor binding	-	0.4802	48.02%
Androgen receptor binding	-	0.5584	55.84%
Thyroid receptor binding	-	0.5460	54.60%
Glucocorticoid receptor binding	+	0.7271	72.71%
Aromatase binding	-	0.6276	62.76%
PPAR gamma	-	0.7620	76.20%
Honey bee toxicity	-	0.8754	87.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8942	89.42%

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	95.83%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.16%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.66%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.32%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.54%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.39%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.99%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	83.08%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10014356
• LOTUS: LTS0005471
• wikiData: Q105003210