Phomanoxide

Details

• Internal ID: adea8b1e-f1c7-4c20-a0db-457d0cab062a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1S,3R,5R,7S,8Z,12S)-3,8,11,11-tetramethyl-4,13-dioxatricyclo[10.1.0.03,5]tridec-8-en-7-ol
• InChI: InChI=1S/C15H24O3/c1-9-5-6-14(2,3)13-11(17-13)8-15(4)12(18-15)7-10(9)16/h5,10-13,16H,6-8H2,1-4H3/b9-5-/t10-,11-,12+,13+,15+/m0/s1
• InChI Key: JANPIKCILDBEHL-DSDATCPHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 45.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL3758818

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.7261	72.61%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4524	45.24%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7117	71.17%
P-glycoprotein inhibitior	-	0.8319	83.19%
P-glycoprotein substrate	-	0.7342	73.42%
CYP3A4 substrate	+	0.5458	54.58%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.7293	72.93%
CYP3A4 inhibition	-	0.7789	77.89%
CYP2C9 inhibition	-	0.7529	75.29%
CYP2C19 inhibition	-	0.7032	70.32%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.6350	63.50%
CYP2C8 inhibition	-	0.8307	83.07%
CYP inhibitory promiscuity	-	0.9129	91.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8208	82.08%
Carcinogenicity (trinary)	Non-required	0.5401	54.01%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.5331	53.31%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5867	58.67%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5536	55.36%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5422	54.22%
Acute Oral Toxicity (c)	III	0.5234	52.34%
Estrogen receptor binding	-	0.5497	54.97%
Androgen receptor binding	-	0.6859	68.59%
Thyroid receptor binding	+	0.6014	60.14%
Glucocorticoid receptor binding	+	0.6326	63.26%
Aromatase binding	-	0.5502	55.02%
PPAR gamma	-	0.5833	58.33%
Honey bee toxicity	-	0.9069	90.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9130	91.30%

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	93.57%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.56%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.47%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.39%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.31%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.23%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.76%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.65%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.28%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127027661
• LOTUS: LTS0161226
• wikiData: Q77572772