Merrillianone

Details

• Internal ID: fc94c141-12c2-4c77-a611-580b3e5f9d38
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,5R,6R,8R,10S,13R,14R)-1,5,13-trimethyl-9,11-dioxatetracyclo[6.4.1.16,10.02,6]tetradec-2-ene-8,13,14-triol
• SMILES (Canonical): CC1CC=C2C13CC4(C(C2(COC(C3O)O4)C)(C)O)O
• SMILES (Isomeric): C[C@@H]1CC=C2[C@@]13C[C@@]4([C@]([C@]2(CO[C@H]([C@@H]3O)O4)C)(C)O)O
• InChI: InChI=1S/C15H22O5/c1-8-4-5-9-12(2)7-19-11-10(16)14(8,9)6-15(18,20-11)13(12,3)17/h5,8,10-11,16-18H,4,6-7H2,1-3H3/t8-,10+,11+,12+,13-,14-,15-/m1/s1
• InChI Key: ABPRNZFKAHLYNW-UQCWRGLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	-	0.6220	62.20%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6584	65.84%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9163	91.63%
P-glycoprotein inhibitior	-	0.9304	93.04%
P-glycoprotein substrate	-	0.6410	64.10%
CYP3A4 substrate	+	0.5412	54.12%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.8158	81.58%
CYP3A4 inhibition	-	0.9090	90.90%
CYP2C9 inhibition	-	0.8921	89.21%
CYP2C19 inhibition	-	0.8869	88.69%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	-	0.8367	83.67%
CYP2C8 inhibition	-	0.7535	75.35%
CYP inhibitory promiscuity	-	0.9672	96.72%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5384	53.84%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9275	92.75%
Skin irritation	-	0.5230	52.30%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6327	63.27%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.4058	40.58%
Estrogen receptor binding	-	0.6160	61.60%
Androgen receptor binding	+	0.7237	72.37%
Thyroid receptor binding	+	0.5951	59.51%
Glucocorticoid receptor binding	-	0.6268	62.68%
Aromatase binding	+	0.5579	55.79%
PPAR gamma	-	0.6428	64.28%
Honey bee toxicity	-	0.8731	87.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	95.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.41%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.44%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%

Plants that contains it

• Illicium merrillianum
• Tectona grandis

Cross-Links

• PubChem: 10564833
• LOTUS: LTS0256998
• wikiData: Q105373817