Oxysolavetivone

Details

• Internal ID: 43808065-57d5-407a-8a63-941b086ce625
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
• SMILES (Canonical): CC1CC(=O)C=C(C12CCC(C2)C(=C)C)CO
• SMILES (Isomeric): CC1CC(=O)C=C(C12CCC(C2)C(=C)C)CO
• InChI: InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3
• InChI Key: JPVDGXUSNAEUIC-UHFFFAOYSA-N
• Popularity: 4 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): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• DTXSID701124563
• 14-Hydroxy-1(10),11-spirovetivadien-2-one
• 103573-06-4
• Spiro[4.5]dec-6-en-8-one, 6-(hydroxymethyl)-10-methyl-2-(1-methylethenyl)-, (2R,5S,10R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7339	73.39%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5209	52.09%
OATP2B1 inhibitior	-	0.8669	86.69%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5722	57.22%
BSEP inhibitior	-	0.8193	81.93%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.7313	73.13%
CYP3A4 substrate	+	0.5304	53.04%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8287	82.87%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.7721	77.21%
CYP2C8 inhibition	-	0.9493	94.93%
CYP inhibitory promiscuity	-	0.9131	91.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6066	60.66%
Eye corrosion	-	0.9603	96.03%
Eye irritation	-	0.7480	74.80%
Skin irritation	-	0.5931	59.31%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6966	69.66%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6441	64.41%
skin sensitisation	+	0.5321	53.21%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5125	51.25%
Acute Oral Toxicity (c)	III	0.8835	88.35%
Estrogen receptor binding	-	0.8707	87.07%
Androgen receptor binding	-	0.5968	59.68%
Thyroid receptor binding	-	0.6880	68.80%
Glucocorticoid receptor binding	+	0.6189	61.89%
Aromatase binding	+	0.5241	52.41%
PPAR gamma	-	0.6619	66.19%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9496	94.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.99%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.58%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.18%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.51%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.04%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.98%	96.61%
CHEMBL1902	P62942	FK506-binding protein 1A	80.64%	97.05%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 74427721
• LOTUS: LTS0151074
• wikiData: Q105133335