(9-Hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl) acetate

Details

• Internal ID: 7495758f-8de8-4688-9592-0ab45e50742b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl) acetate
• SMILES (Canonical): CC1=CC(C(C(CC(=CCC1)C)OC(=O)C)C(C)C)O
• SMILES (Isomeric): CC1=CC(C(C(CC(=CCC1)C)OC(=O)C)C(C)C)O
• InChI: InChI=1S/C17H28O3/c1-11(2)17-15(19)9-12(3)7-6-8-13(4)10-16(17)20-14(5)18/h8-9,11,15-17,19H,6-7,10H2,1-5H3
• InChI Key: WVDKTPVBWMJDJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7777	77.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8133	81.33%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8571	85.71%
P-glycoprotein inhibitior	-	0.8714	87.14%
P-glycoprotein substrate	-	0.8800	88.00%
CYP3A4 substrate	+	0.5198	51.98%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7891	78.91%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	-	0.6601	66.01%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.5529	55.29%
CYP2C8 inhibition	-	0.9123	91.23%
CYP inhibitory promiscuity	-	0.8930	89.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8771	87.71%
Carcinogenicity (trinary)	Non-required	0.5999	59.99%
Eye corrosion	-	0.9500	95.00%
Eye irritation	-	0.7018	70.18%
Skin irritation	+	0.5167	51.67%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6482	64.82%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.4835	48.35%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4939	49.39%
Estrogen receptor binding	-	0.6910	69.10%
Androgen receptor binding	-	0.7253	72.53%
Thyroid receptor binding	-	0.5548	55.48%
Glucocorticoid receptor binding	-	0.5094	50.94%
Aromatase binding	-	0.7236	72.36%
PPAR gamma	-	0.7645	76.45%
Honey bee toxicity	-	0.8137	81.37%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6206	62.06%
Fish aquatic toxicity	+	0.9865	98.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.47%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.00%	98.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.64%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.40%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.46%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.32%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.13%	95.89%

Plants that contains it

• Pallenis spinosa

Cross-Links

• PubChem: 162915059
• LOTUS: LTS0239379
• wikiData: Q105313471