(7,8-Dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl) acetate

Details

• Internal ID: 81b745ca-8eb4-4a86-875b-0942b175e576
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl) acetate
• SMILES (Canonical): CC1=CC(CC(=C)C(C(C(CC1)C(C)C)O)O)OC(=O)C
• SMILES (Isomeric): CC1=CC(CC(=C)C(C(C(CC1)C(C)C)O)O)OC(=O)C
• InChI: InChI=1S/C17H28O4/c1-10(2)15-7-6-11(3)8-14(21-13(5)18)9-12(4)16(19)17(15)20/h8,10,14-17,19-20H,4,6-7,9H2,1-3,5H3
• InChI Key: SNKIOBXXYUFHJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	+	0.5760	57.60%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7968	79.68%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.8753	87.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.8441	84.41%
P-glycoprotein inhibitior	-	0.8942	89.42%
P-glycoprotein substrate	-	0.8277	82.77%
CYP3A4 substrate	+	0.5658	56.58%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8251	82.51%
CYP2C9 inhibition	-	0.7799	77.99%
CYP2C19 inhibition	-	0.7443	74.43%
CYP2D6 inhibition	-	0.8884	88.84%
CYP1A2 inhibition	-	0.6283	62.83%
CYP2C8 inhibition	-	0.8883	88.83%
CYP inhibitory promiscuity	-	0.9402	94.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.7013	70.13%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8844	88.44%
Skin irritation	-	0.6227	62.27%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7103	71.03%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6012	60.12%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	-	0.6613	66.13%
Androgen receptor binding	-	0.5754	57.54%
Thyroid receptor binding	-	0.5826	58.26%
Glucocorticoid receptor binding	+	0.5460	54.60%
Aromatase binding	-	0.7881	78.81%
PPAR gamma	-	0.6375	63.75%
Honey bee toxicity	-	0.8497	84.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9894	98.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.38%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.66%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.09%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.04%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.41%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	81.38%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.39%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.13%	96.47%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 72801528
• LOTUS: LTS0027985
• wikiData: Q105256528