Jasmone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	61220468-d281-4d1b-9852-6cedf61d527d
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name	3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
InChI Key	XMLSXPIVAXONDL-PLNGDYQASA-N
Popularity	304 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₆O
Molecular Weight	164.24 g/mol
Exact Mass	164.120115130 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	2.20
Atomic LogP (AlogP)	3.02
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

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JASMONE

488-10-8

(Z)-Jasmone

FEMA No. 3196

3-methyl-2-[(Z)-pent-2-enyl]cyclopent-2-en-1-one

2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (Z)-

RC4W0G9YUK

3-Methyl-2-(cis-2-penten-1-yl)-2-cyclopenten-1-one

DTXSID4047092

3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one, (Z)-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9496	94.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4633	46.33%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8284	82.84%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9513	95.13%
CYP3A4 substrate	-	0.6323	63.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.9321	93.21%
CYP2C19 inhibition	-	0.8770	87.70%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.6184	61.84%
CYP2C8 inhibition	-	0.9822	98.22%
CYP inhibitory promiscuity	-	0.7004	70.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.8016	80.16%
Eye irritation	+	0.9745	97.45%
Skin irritation	+	0.6837	68.37%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6399	63.99%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9145	91.45%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5701	57.01%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6306	63.06%
Acute Oral Toxicity (c)	III	0.8042	80.42%
Estrogen receptor binding	-	0.9815	98.15%
Androgen receptor binding	-	0.6924	69.24%
Thyroid receptor binding	-	0.8336	83.36%
Glucocorticoid receptor binding	-	0.8662	86.62%
Aromatase binding	-	0.9342	93.42%
PPAR gamma	-	0.7818	78.18%
Honey bee toxicity	-	0.9312	93.12%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9756	97.56%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.36%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	81.80%	89.63%
CHEMBL255	P29275	Adenosine A2b receptor	80.51%	98.59%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.22%	93.40%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Artemisia salsoloides

Basella alba

Citrus × aurantium

Clinopodium serpyllifolium subsp. fruticosum

Echinophora tenuifolia