Mandassidione

Details

• Internal ID: 63adeee2-5089-43a3-821a-7edbd00b209b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methyl-2-(5-oxo-2-prop-1-en-2-ylhexyl)cyclopent-2-en-1-one
• SMILES (Canonical): CC1=C(C(=O)CC1)CC(CCC(=O)C)C(=C)C
• SMILES (Isomeric): CC1=C(C(=O)CC1)CC(CCC(=O)C)C(=C)C
• InChI: InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3
• InChI Key: VALJTPGALJMVTL-UHFFFAOYSA-N
• Popularity: 1 reference 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): 34.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• CHEMBL462896

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8450	84.50%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6248	62.48%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.8685	86.85%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7836	78.36%
P-glycoprotein inhibitior	-	0.8492	84.92%
P-glycoprotein substrate	-	0.8600	86.00%
CYP3A4 substrate	-	0.5152	51.52%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8853	88.53%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.9754	97.54%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	-	0.8963	89.63%
Eye irritation	+	0.9223	92.23%
Skin irritation	+	0.5705	57.05%
Skin corrosion	-	0.9653	96.53%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6536	65.36%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7223	72.23%
skin sensitisation	+	0.7279	72.79%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.7573	75.73%
Estrogen receptor binding	-	0.8270	82.70%
Androgen receptor binding	-	0.6132	61.32%
Thyroid receptor binding	-	0.7552	75.52%
Glucocorticoid receptor binding	-	0.8429	84.29%
Aromatase binding	-	0.8593	85.93%
PPAR gamma	-	0.8420	84.20%
Honey bee toxicity	-	0.8989	89.89%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.26%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.82%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.38%	98.75%

Plants that contains it

• Alpinia oxyphylla
• Cyperus articulatus
• Cyperus longus
• Heteroplexis microcephala

Cross-Links

• PubChem: 14109869
• LOTUS: LTS0196202
• wikiData: Q104400798