Pulioplopanone A

Details

• Internal ID: 26351f3d-8ec5-4620-93f4-58388c0aa411
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-[(1S,3aS,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]-2-hydroxyethanone
• SMILES (Canonical): CC(C)C1CCC(=C)C2C1C(CC2)C(=O)CO
• SMILES (Isomeric): CC(C)[C@@H]1CCC(=C)[C@@H]2[C@H]1[C@H](CC2)C(=O)CO
• InChI: InChI=1S/C15H24O2/c1-9(2)11-5-4-10(3)12-6-7-13(15(11)12)14(17)8-16/h9,11-13,15-16H,3-8H2,1-2H3/t11-,12+,13+,15-/m0/s1
• InChI Key: ZKICAUCMQVTPQE-JLNYLFASSA-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): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL519455

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.6595	65.95%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5630	56.30%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5472	54.72%
BSEP inhibitior	-	0.9136	91.36%
P-glycoprotein inhibitior	-	0.9186	91.86%
P-glycoprotein substrate	-	0.8317	83.17%
CYP3A4 substrate	-	0.5102	51.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7860	78.60%
CYP3A4 inhibition	-	0.9288	92.88%
CYP2C9 inhibition	-	0.7872	78.72%
CYP2C19 inhibition	-	0.7810	78.10%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.6619	66.19%
CYP2C8 inhibition	-	0.9180	91.80%
CYP inhibitory promiscuity	-	0.7695	76.95%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7075	70.75%
Eye corrosion	-	0.9135	91.35%
Eye irritation	+	0.8014	80.14%
Skin irritation	-	0.5910	59.10%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6622	66.22%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6896	68.96%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6055	60.55%
Acute Oral Toxicity (c)	III	0.7804	78.04%
Estrogen receptor binding	-	0.6041	60.41%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	-	0.5919	59.19%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	-	0.8318	83.18%
PPAR gamma	-	0.8573	85.73%
Honey bee toxicity	-	0.9500	95.00%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9209	92.09%

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	95.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	86.06%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	85.42%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.24%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.28%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.41%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.55%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.97%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.24%	90.71%

Plants that contains it

• Pulicaria canariensis

Cross-Links

• PubChem: 44575380
• LOTUS: LTS0193551
• wikiData: Q105378476