Paecilomycine B

Details

• Internal ID: 41644fca-cee5-46b3-bf2b-4ef223730593
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,4R,9S,12S,13R,15S)-7,13-dimethyl-2,10-dioxatetracyclo[10.2.1.04,9.04,13]pentadec-7-ene-1,12,15-triol
• SMILES (Canonical): CC1=CC2C3(CC1)COC4(CC3(C(C4O)(CO2)O)C)O
• SMILES (Isomeric): CC1=C[C@H]2[C@@]3(CC1)CO[C@@]4(C[C@]3([C@@]([C@@H]4O)(CO2)O)C)O
• InChI: InChI=1S/C15H22O5/c1-9-3-4-13-7-20-15(18)6-12(13,2)14(17,11(15)16)8-19-10(13)5-9/h5,10-11,16-18H,3-4,6-8H2,1-2H3/t10-,11-,12+,13+,14-,15+/m0/s1
• InChI Key: JQCNBKRASCMEBM-JRULLXGZSA-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: -0.70
• Atomic LogP (AlogP): 0.33
• 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	+	0.7499	74.99%
Caco-2	+	0.5854	58.54%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6210	62.10%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7319	73.19%
BSEP inhibitior	-	0.8801	88.01%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.6996	69.96%
CYP3A4 substrate	+	0.6054	60.54%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.9729	97.29%
CYP2C9 inhibition	-	0.9109	91.09%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.8780	87.80%
CYP2C8 inhibition	-	0.7910	79.10%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5890	58.90%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8833	88.33%
Skin irritation	-	0.5910	59.10%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6275	62.75%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5280	52.80%
skin sensitisation	-	0.8801	88.01%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6772	67.72%
Acute Oral Toxicity (c)	I	0.5210	52.10%
Estrogen receptor binding	-	0.4829	48.29%
Androgen receptor binding	+	0.6813	68.13%
Thyroid receptor binding	+	0.6002	60.02%
Glucocorticoid receptor binding	+	0.5684	56.84%
Aromatase binding	+	0.6082	60.82%
PPAR gamma	-	0.5296	52.96%
Honey bee toxicity	-	0.7953	79.53%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9349	93.49%

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	97.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.48%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.17%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.25%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.63%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.56%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.94%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11358012
• LOTUS: LTS0221337
• wikiData: Q75058479