Fascicularone K

Details

• Internal ID: 928f3a1d-04e0-4372-ab66-2cc9fdabe92e
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,2S,5S,6R,8S,9S,10R,11S)-8,11-dihydroxy-6-(hydroxymethyl)-3,3,10-trimethyl-12-oxatetracyclo[7.2.1.02,5.06,11]dodecan-7-one
• InChI: InChI=1S/C15H22O5/c1-6-10-9(17)11(18)14(5-16)7-4-13(2,3)8(7)12(20-10)15(6,14)19/h6-10,12,16-17,19H,4-5H2,1-3H3/t6-,7+,8-,9+,10+,12+,14-,15-/m1/s1
• InChI Key: LCSYZQCFYXMVAL-DHKCUPBTSA-N
• Popularity: 2 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): 87.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.28
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9023	90.23%
Caco-2	-	0.6497	64.97%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5850	58.50%
OATP2B1 inhibitior	-	0.8474	84.74%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8747	87.47%
P-glycoprotein inhibitior	-	0.9131	91.31%
P-glycoprotein substrate	-	0.7725	77.25%
CYP3A4 substrate	+	0.5769	57.69%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.8135	81.35%
CYP3A4 inhibition	-	0.6839	68.39%
CYP2C9 inhibition	-	0.7215	72.15%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.6807	68.07%
CYP2C8 inhibition	-	0.9445	94.45%
CYP inhibitory promiscuity	-	0.7165	71.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5725	57.25%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9483	94.83%
Skin irritation	-	0.7503	75.03%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6981	69.81%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5032	50.32%
skin sensitisation	-	0.8141	81.41%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.5796	57.96%
Estrogen receptor binding	+	0.7752	77.52%
Androgen receptor binding	+	0.6033	60.33%
Thyroid receptor binding	+	0.6518	65.18%
Glucocorticoid receptor binding	-	0.6070	60.70%
Aromatase binding	-	0.5082	50.82%
PPAR gamma	-	0.5273	52.73%
Honey bee toxicity	-	0.8857	88.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8347	83.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.80%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.35%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.14%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.95%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.83%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.38%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.74%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.79%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.41%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586901
• LOTUS: LTS0067929
• wikiData: Q77517185