Malfilanol B

Details

• Internal ID: a9f66a61-9fc3-4b38-9bf2-0b6d35567683
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: methyl (4aS,9R,9aR)-9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate
• SMILES (Canonical): CC1(CCC(C2CCC(=CC2C1)C(=O)OC)(C)O)C
• SMILES (Isomeric): C[C@]1(CCC(C[C@@H]2[C@H]1CCC(=C2)C(=O)OC)(C)C)O
• InChI: InChI=1S/C16H26O3/c1-15(2)7-8-16(3,18)13-6-5-11(14(17)19-4)9-12(13)10-15/h9,12-13,18H,5-8,10H2,1-4H3/t12-,13-,16-/m1/s1
• InChI Key: PQJPOHPJWNDSNK-XJKCOSOUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8740	87.40%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8391	83.91%
P-glycoprotein inhibitior	-	0.9037	90.37%
P-glycoprotein substrate	-	0.8789	87.89%
CYP3A4 substrate	+	0.6539	65.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8978	89.78%
CYP3A4 inhibition	-	0.8585	85.85%
CYP2C9 inhibition	+	0.5428	54.28%
CYP2C19 inhibition	-	0.6357	63.57%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.7287	72.87%
CYP2C8 inhibition	-	0.7031	70.31%
CYP inhibitory promiscuity	-	0.9561	95.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5976	59.76%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8735	87.35%
Skin irritation	+	0.5227	52.27%
Skin corrosion	-	0.9705	97.05%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6745	67.45%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	+	0.5272	52.72%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7155	71.55%
Acute Oral Toxicity (c)	III	0.6051	60.51%
Estrogen receptor binding	-	0.5405	54.05%
Androgen receptor binding	-	0.6771	67.71%
Thyroid receptor binding	+	0.6438	64.38%
Glucocorticoid receptor binding	+	0.5493	54.93%
Aromatase binding	-	0.6873	68.73%
PPAR gamma	-	0.5377	53.77%
Honey bee toxicity	-	0.9062	90.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9712	97.12%

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	97.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL1871	P10275	Androgen Receptor	82.12%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.68%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.01%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.71%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.59%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42631322
• LOTUS: LTS0231473
• wikiData: Q77509776