Phomalairdenone D

Details

• Internal ID: 96565075-63c9-4133-93de-5f8b6cf7b69f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1R,5S,7S,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-one
• InChI: InChI=1S/C15H22O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-11,16H,4-5,8-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1
• InChI Key: NJGZFBDZQNEJEN-BJBXXJATSA-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): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8077	80.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5668	56.68%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5342	53.42%
BSEP inhibitior	-	0.8570	85.70%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.8099	80.99%
CYP3A4 substrate	+	0.5382	53.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.7866	78.66%
CYP2C9 inhibition	-	0.6506	65.06%
CYP2C19 inhibition	-	0.7995	79.95%
CYP2D6 inhibition	-	0.9303	93.03%
CYP1A2 inhibition	+	0.5284	52.84%
CYP2C8 inhibition	-	0.9231	92.31%
CYP inhibitory promiscuity	-	0.8864	88.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6463	64.63%
Eye corrosion	-	0.9581	95.81%
Eye irritation	-	0.7250	72.50%
Skin irritation	-	0.6030	60.30%
Skin corrosion	-	0.9698	96.98%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5459	54.59%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5381	53.81%
skin sensitisation	-	0.5568	55.68%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.7560	75.60%
Estrogen receptor binding	-	0.6110	61.10%
Androgen receptor binding	+	0.6667	66.67%
Thyroid receptor binding	-	0.5853	58.53%
Glucocorticoid receptor binding	-	0.8585	85.85%
Aromatase binding	-	0.7197	71.97%
PPAR gamma	-	0.7901	79.01%
Honey bee toxicity	-	0.9511	95.11%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9489	94.89%

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	94.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.57%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.85%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585417
• LOTUS: LTS0256717
• wikiData: Q77421950