Litseachromolaevane B

Details

• Internal ID: 47ca778e-3b4e-448b-a641-a525bc7cffe4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methyl-2-[(Z)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-one
• InChI: InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3/b13-9-
• InChI Key: OHMUFLMVZOSQEE-LCYFTJDESA-N
• Popularity: 3 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): 34.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 3-methyl-2-((Z)-5-oxo-2-propan-2-ylhex-1-enyl)cyclopent-2-en-1-one
• 3-methyl-2-[(Z)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-one
• RefChem:153803
• 543698-83-5
• CHEMBL464962

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8287	82.87%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5586	55.86%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9307	93.07%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7323	73.23%
P-glycoprotein inhibitior	-	0.9000	90.00%
P-glycoprotein substrate	-	0.9356	93.56%
CYP3A4 substrate	-	0.6104	61.04%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.9383	93.83%
CYP2C9 inhibition	-	0.8597	85.97%
CYP2C19 inhibition	-	0.8282	82.82%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.9847	98.47%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5806	58.06%
Eye corrosion	-	0.8759	87.59%
Eye irritation	+	0.8395	83.95%
Skin irritation	+	0.6839	68.39%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3833	38.33%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.8860	88.60%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.5651	56.51%
Acute Oral Toxicity (c)	III	0.7760	77.60%
Estrogen receptor binding	-	0.9040	90.40%
Androgen receptor binding	-	0.7840	78.40%
Thyroid receptor binding	-	0.6163	61.63%
Glucocorticoid receptor binding	-	0.6829	68.29%
Aromatase binding	-	0.8589	85.89%
PPAR gamma	-	0.7360	73.60%
Honey bee toxicity	-	0.9365	93.65%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8614	86.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.86%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.88%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 44566762
• NPASS: NPC45283
• LOTUS: LTS0053447
• wikiData: Q105192149