Mikanialactone

Details

• Internal ID: 0d4460e4-2742-4c0e-bb0c-6eb37e647a21
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,4S,5R,9R,10S,13R)-5,9-dimethyl-14-oxo-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• InChI: InChI=1S/C18H26O4/c1-16-7-3-8-17(2,15(20)21)12(16)6-9-18-10-11(14(19)22-18)4-5-13(16)18/h11-13H,3-10H2,1-2H3,(H,20,21)/t11-,12+,13+,16-,17-,18-/m1/s1
• InChI Key: FDHDJFKBIUMVQY-AHIUXWKGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.39
• 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	+	0.9801	98.01%
Caco-2	+	0.7438	74.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7753	77.53%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.9170	91.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	-	0.4791	47.91%
P-glycoprotein inhibitior	-	0.7839	78.39%
P-glycoprotein substrate	-	0.8556	85.56%
CYP3A4 substrate	+	0.6073	60.73%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.8950	89.50%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.9629	96.29%
CYP1A2 inhibition	-	0.8218	82.18%
CYP2C8 inhibition	-	0.8344	83.44%
CYP inhibitory promiscuity	-	0.9837	98.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6670	66.70%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8710	87.10%
Skin irritation	-	0.5830	58.30%
Skin corrosion	-	0.8218	82.18%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5420	54.20%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8695	86.95%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6607	66.07%
Acute Oral Toxicity (c)	III	0.6111	61.11%
Estrogen receptor binding	+	0.8723	87.23%
Androgen receptor binding	+	0.5638	56.38%
Thyroid receptor binding	+	0.6497	64.97%
Glucocorticoid receptor binding	+	0.8047	80.47%
Aromatase binding	+	0.5613	56.13%
PPAR gamma	-	0.6097	60.97%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9784	97.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.38%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.79%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.48%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.86%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.64%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.07%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.36%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.36%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.10%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101021525
• LOTUS: LTS0206884
• wikiData: Q104993576