Hamavellone C

Details

• Internal ID: e025153d-b076-41a1-832e-0f28d604e880
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 4-[(1R,2R,3R)-2-acetyl-3-methylcyclopropyl]-4-hydroxybutan-2-one
• SMILES (Canonical): CC1C(C1C(=O)C)C(CC(=O)C)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]1C(=O)C)C(CC(=O)C)O
• InChI: InChI=1S/C10H16O3/c1-5(11)4-8(13)10-6(2)9(10)7(3)12/h6,8-10,13H,4H2,1-3H3/t6-,8?,9-,10-/m0/s1
• InChI Key: NAMPBMNNPBGYHL-SOABBQSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.5953	59.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7679	76.79%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9369	93.69%
P-glycoprotein inhibitior	-	0.9528	95.28%
P-glycoprotein substrate	-	0.8566	85.66%
CYP3A4 substrate	-	0.6108	61.08%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.7523	75.23%
CYP3A4 inhibition	-	0.8573	85.73%
CYP2C9 inhibition	-	0.9412	94.12%
CYP2C19 inhibition	-	0.8666	86.66%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8897	88.97%
CYP2C8 inhibition	-	0.9858	98.58%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6809	68.09%
Eye corrosion	+	0.5103	51.03%
Eye irritation	+	0.7472	74.72%
Skin irritation	-	0.5781	57.81%
Skin corrosion	-	0.8343	83.43%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6885	68.85%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	+	0.5190	51.90%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4623	46.23%
Acute Oral Toxicity (c)	III	0.6917	69.17%
Estrogen receptor binding	-	0.9084	90.84%
Androgen receptor binding	-	0.6570	65.70%
Thyroid receptor binding	-	0.7475	74.75%
Glucocorticoid receptor binding	-	0.9275	92.75%
Aromatase binding	-	0.9277	92.77%
PPAR gamma	-	0.8766	87.66%
Honey bee toxicity	-	0.9089	90.89%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.5175	51.75%

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	95.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.20%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.26%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.65%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.22%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.49%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.04%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588484
• LOTUS: LTS0048445
• wikiData: Q105176417