Jasmolone

Details

• Internal ID: 648b6a5b-2abe-4039-8b2a-3d9b81d5b7f5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4-hydroxy-3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
• InChI: InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+
• InChI Key: SVRKACAGHUZSGU-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• DTXSID501018176
• 4-hydroxy-3-methyl-2-((2E)-pent-2-en-1-yl)cyclopent-2-en-1-one
• 4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one
• RefChem:1087892
• DTXCID801476414
• Jasmololone
• Jasmololon
• 22054-39-3
• H2NCU4J9V3
• SCHEMBL10629049
• CHEBI:180842
• SVRKACAGHUZSGU-SNAWJCMRSA-N
• 4-hydroxy-3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
• HY-N11583
• 93221-50-2
• 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-pentenyl)-
• 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-penten-1-yl)-
• 4-Hydroxy-3-methyl-2-(2-penten-1-yl)-2-cyclopenten-1-one
• 4-Hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, 9CI
• 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-pentenyl)-, (E)-
• 4-Hydroxy-3-methyl-2-[(2E)-2-pentenyl]-2-cyclopenten-1-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9010	90.10%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6328	63.28%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7743	77.43%
P-glycoprotein inhibitior	-	0.9835	98.35%
P-glycoprotein substrate	-	0.9293	92.93%
CYP3A4 substrate	-	0.6331	63.31%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.8594	85.94%
CYP2C9 inhibition	-	0.9177	91.77%
CYP2C19 inhibition	-	0.7479	74.79%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.8459	84.59%
CYP2C8 inhibition	-	0.9628	96.28%
CYP inhibitory promiscuity	-	0.7656	76.56%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6059	60.59%
Eye corrosion	-	0.9241	92.41%
Eye irritation	+	0.9502	95.02%
Skin irritation	+	0.5965	59.65%
Skin corrosion	-	0.9054	90.54%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6157	61.57%
Micronuclear	-	0.7526	75.26%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.6316	63.16%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7066	70.66%
Acute Oral Toxicity (c)	III	0.7121	71.21%
Estrogen receptor binding	-	0.9719	97.19%
Androgen receptor binding	-	0.7912	79.12%
Thyroid receptor binding	-	0.7455	74.55%
Glucocorticoid receptor binding	-	0.7356	73.56%
Aromatase binding	-	0.9497	94.97%
PPAR gamma	-	0.6511	65.11%
Honey bee toxicity	-	0.8944	89.44%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9280	92.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	81.39%	90.17%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 5374699
• NPASS: NPC293775