Myrocin F

Details

• Internal ID: 047bd06f-6679-448d-838b-0553271aa8be
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1R,5S,8S,9R,12R,15R)-5-ethenyl-8,9-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadeca-2,6-dien-11-one
• SMILES (Canonical): CC12CCC3CC34C1C(C(C5=CC(CC=C45)(C)C=C)O)(OC2=O)O
• SMILES (Isomeric): C[C@@]12CC[C@@H]3C[C@]34C1[C@]([C@H](C5=C[C@](CC=C45)(C)C=C)O)(OC2=O)O
• InChI: InChI=1S/C20H24O4/c1-4-17(2)7-6-13-12(10-17)14(21)20(23)15-18(3,16(22)24-20)8-5-11-9-19(11,13)15/h4,6,10-11,14-15,21,23H,1,5,7-9H2,2-3H3/t11-,14+,15?,17-,18-,19+,20+/m1/s1
• InChI Key: XHJCBVNMOHCTOP-LTHBEUMMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	+	0.5290	52.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6209	62.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5152	51.52%
P-glycoprotein inhibitior	-	0.8534	85.34%
P-glycoprotein substrate	-	0.7825	78.25%
CYP3A4 substrate	+	0.6652	66.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.7428	74.28%
CYP2C9 inhibition	-	0.7598	75.98%
CYP2C19 inhibition	-	0.7482	74.82%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	+	0.6975	69.75%
CYP2C8 inhibition	+	0.5244	52.44%
CYP inhibitory promiscuity	-	0.8477	84.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4857	48.57%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9803	98.03%
Skin irritation	+	0.5141	51.41%
Skin corrosion	-	0.9042	90.42%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7631	76.31%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.7686	76.86%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6600	66.00%
Acute Oral Toxicity (c)	III	0.3760	37.60%
Estrogen receptor binding	+	0.6277	62.77%
Androgen receptor binding	+	0.6272	62.72%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6099	60.99%
Aromatase binding	+	0.5523	55.23%
PPAR gamma	-	0.5225	52.25%
Honey bee toxicity	-	0.7913	79.13%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	93.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.31%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.58%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.81%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.05%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.62%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	82.27%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590511
• LOTUS: LTS0113918
• wikiData: Q105328125