1-Methyl-5-methylidene-8-propan-2-ylcyclodec-9-ene-1,2,4-triol

Details

• Internal ID: 11e8311d-f5e6-4ff4-ac93-653b48ce3b09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 1-methyl-5-methylidene-8-propan-2-ylcyclodec-9-ene-1,2,4-triol
• SMILES (Canonical): CC(C)C1CCC(=C)C(CC(C(C=C1)(C)O)O)O
• SMILES (Isomeric): CC(C)C1CCC(=C)C(CC(C(C=C1)(C)O)O)O
• InChI: InChI=1S/C15H26O3/c1-10(2)12-6-5-11(3)13(16)9-14(17)15(4,18)8-7-12/h7-8,10,12-14,16-18H,3,5-6,9H2,1-2,4H3
• InChI Key: XFXNQNKOFPGFON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	-	0.5439	54.39%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6065	60.65%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9320	93.20%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9529	95.29%
P-glycoprotein substrate	-	0.8067	80.67%
CYP3A4 substrate	+	0.5301	53.01%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.8941	89.41%
CYP2C9 inhibition	-	0.7353	73.53%
CYP2C19 inhibition	-	0.6623	66.23%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.7948	79.48%
CYP2C8 inhibition	-	0.8343	83.43%
CYP inhibitory promiscuity	-	0.9230	92.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6367	63.67%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.9094	90.94%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3741	37.41%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6441	64.41%
skin sensitisation	-	0.5626	56.26%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7471	74.71%
Acute Oral Toxicity (c)	III	0.5217	52.17%
Estrogen receptor binding	-	0.6125	61.25%
Androgen receptor binding	-	0.7354	73.54%
Thyroid receptor binding	+	0.5881	58.81%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	-	0.7017	70.17%
PPAR gamma	-	0.6725	67.25%
Honey bee toxicity	-	0.8538	85.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9343	93.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.63%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.80%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	87.89%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.30%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	86.59%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.71%	90.17%
CHEMBL1871	P10275	Androgen Receptor	81.30%	96.43%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.79%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.72%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.09%	95.89%

Plants that contains it

• Senecio adenophyllus

Cross-Links

• PubChem: 162902036
• LOTUS: LTS0201760
• wikiData: Q105327371