Phomalairdenol C

Details

• Internal ID: 419a7fa6-feef-45c8-af5d-3ccc54bb1e22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (1R,4S,5S,7R,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-ol
• SMILES (Canonical): CC1CCC2C13C=CC(C3(CC2(C)CO)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@]13C=C[C@@H]([C@]3(C[C@@]2(C)CO)C)O
• InChI: InChI=1S/C15H24O2/c1-10-4-5-11-13(2,9-16)8-14(3)12(17)6-7-15(10,11)14/h6-7,10-12,16-17H,4-5,8-9H2,1-3H3/t10-,11+,12+,13+,14-,15+/m1/s1
• InChI Key: ABIJNHHCJOSVIF-DBWOOVFOSA-N
• Popularity: 1 reference 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: 2.70
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (1R,4S,5S,7R,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo[6.3.0.01,5]undec-2-en-4-ol
• (1R,4S,5S,7R,8R,11R)-7-(hydroxymethyl)-5,7,11-trimethyltricyclo(6.3.0.01,5)undec-2-en-4-ol
• RefChem:173258
• CHEBI:200773

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6311	63.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5329	53.29%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8093	80.93%
BSEP inhibitior	-	0.9441	94.41%
P-glycoprotein inhibitior	-	0.9521	95.21%
P-glycoprotein substrate	-	0.7616	76.16%
CYP3A4 substrate	+	0.5292	52.92%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7364	73.64%
CYP3A4 inhibition	-	0.7378	73.78%
CYP2C9 inhibition	-	0.7505	75.05%
CYP2C19 inhibition	-	0.7969	79.69%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	+	0.5512	55.12%
CYP2C8 inhibition	-	0.8268	82.68%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6586	65.86%
Eye corrosion	-	0.9579	95.79%
Eye irritation	-	0.6020	60.20%
Skin irritation	-	0.6664	66.64%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7015	70.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5939	59.39%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6305	63.05%
skin sensitisation	-	0.5813	58.13%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6183	61.83%
Acute Oral Toxicity (c)	III	0.7546	75.46%
Estrogen receptor binding	-	0.5414	54.14%
Androgen receptor binding	+	0.5860	58.60%
Thyroid receptor binding	-	0.5536	55.36%
Glucocorticoid receptor binding	-	0.7226	72.26%
Aromatase binding	-	0.7527	75.27%
PPAR gamma	-	0.7635	76.35%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9341	93.41%

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%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.88%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.08%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.60%	91.11%
CHEMBL4072	P07858	Cathepsin B	82.13%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584129
• LOTUS: LTS0076268
• wikiData: Q77280009