Phomalairdenol A

Details

• Internal ID: 19111f32-c7df-4ea2-abfa-c0232d0864f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1R,2S,3R,5S,8S,9S)-2,6,6,8-tetramethyltricyclo[6.3.0.01,5]undec-10-ene-3,9-diol
• InChI: InChI=1S/C15H24O2/c1-9-10(16)7-11-13(2,3)8-14(4)12(17)5-6-15(9,11)14/h5-6,9-12,16-17H,7-8H2,1-4H3/t9-,10-,11+,12+,14-,15+/m1/s1
• InChI Key: RPUQFKXVTKMLAL-JVHLPBCQSA-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: 2.60
• Atomic LogP (AlogP): 2.36
• 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	+	1.0000	100.00%
Caco-2	+	0.5072	50.72%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4703	47.03%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9682	96.82%
P-glycoprotein inhibitior	-	0.9445	94.45%
P-glycoprotein substrate	-	0.7658	76.58%
CYP3A4 substrate	+	0.5277	52.77%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7219	72.19%
CYP3A4 inhibition	-	0.8745	87.45%
CYP2C9 inhibition	-	0.9352	93.52%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9631	96.31%
CYP1A2 inhibition	-	0.7134	71.34%
CYP2C8 inhibition	-	0.8831	88.31%
CYP inhibitory promiscuity	-	0.9290	92.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9587	95.87%
Eye irritation	-	0.8471	84.71%
Skin irritation	+	0.5427	54.27%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6124	61.24%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	+	0.6974	69.74%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4502	45.02%
Acute Oral Toxicity (c)	III	0.4845	48.45%
Estrogen receptor binding	-	0.5834	58.34%
Androgen receptor binding	+	0.5935	59.35%
Thyroid receptor binding	-	0.6153	61.53%
Glucocorticoid receptor binding	-	0.7490	74.90%
Aromatase binding	-	0.7496	74.96%
PPAR gamma	-	0.7586	75.86%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9440	94.40%

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	93.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.09%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.72%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.88%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586899
• LOTUS: LTS0143135
• wikiData: Q77517143