Mangromicin B

Details

• Internal ID: 89b27d39-463d-4207-a519-0be3c34f97c6
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (4R,6R,7S,8S,13S,17S)-8,16-dihydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadeca-1(16),9-diene-11,15-dione
• InChI: InChI=1S/C22H32O6/c1-5-6-14-18-10-16(23)12(2)9-17(24)20-13(3)11-22(4,28-20)8-7-15(19(14)25)21(26)27-18/h9,13-14,17-18,20,24-25H,5-8,10-11H2,1-4H3/t13-,14+,17+,18+,20+,22-/m1/s1
• InChI Key: AFAXFXGTXQUJRU-GIZGSCRPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₆
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21988874 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.5803	58.03%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8332	83.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8366	83.66%
OATP1B3 inhibitior	+	0.8562	85.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6504	65.04%
P-glycoprotein inhibitior	-	0.5644	56.44%
P-glycoprotein substrate	-	0.5448	54.48%
CYP3A4 substrate	+	0.6559	65.59%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	+	0.5355	53.55%
CYP2C9 inhibition	-	0.8396	83.96%
CYP2C19 inhibition	-	0.8253	82.53%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.6867	68.67%
CYP2C8 inhibition	-	0.5653	56.53%
CYP inhibitory promiscuity	-	0.8982	89.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4227	42.27%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9502	95.02%
Skin irritation	+	0.6594	65.94%
Skin corrosion	-	0.8895	88.95%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6313	63.13%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5051	50.51%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5754	57.54%
Acute Oral Toxicity (c)	II	0.3596	35.96%
Estrogen receptor binding	+	0.6369	63.69%
Androgen receptor binding	+	0.6612	66.12%
Thyroid receptor binding	-	0.6391	63.91%
Glucocorticoid receptor binding	+	0.7415	74.15%
Aromatase binding	-	0.5877	58.77%
PPAR gamma	+	0.6758	67.58%
Honey bee toxicity	-	0.8068	80.68%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.09%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.19%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.52%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.58%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.58%	93.40%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.31%	91.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.35%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.13%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585918
• LOTUS: LTS0004834
• wikiData: Q77494807