Mangrovamide H

Details

• Internal ID: 72d85014-9c0f-47a1-82d3-eb9b63c1b475
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (2S)-5-hydroxy-2-methyl-2-[(2S,3R)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
• InChI: InChI=1S/C15H16O5/c1-8-6-12(18)19-14(8)15(2)7-10(17)13-9(16)4-3-5-11(13)20-15/h3-5,8,14,16H,6-7H2,1-2H3/t8-,14+,15+/m1/s1
• InChI Key: RXPYFUUEUAJUOB-YIUPMNOESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 5
• 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	+	0.9496	94.96%
Caco-2	+	0.8094	80.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8225	82.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.8572	85.72%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8048	80.48%
P-glycoprotein inhibitior	-	0.8991	89.91%
P-glycoprotein substrate	-	0.7857	78.57%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	+	0.8180	81.80%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.6464	64.64%
CYP2C9 inhibition	-	0.5125	51.25%
CYP2C19 inhibition	-	0.7888	78.88%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.7723	77.23%
CYP2C8 inhibition	-	0.7051	70.51%
CYP inhibitory promiscuity	-	0.8533	85.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4233	42.33%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8609	86.09%
Skin irritation	-	0.6937	69.37%
Skin corrosion	-	0.8788	87.88%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6089	60.89%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	-	0.8444	84.44%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7788	77.88%
Acute Oral Toxicity (c)	I	0.5299	52.99%
Estrogen receptor binding	+	0.7692	76.92%
Androgen receptor binding	+	0.6457	64.57%
Thyroid receptor binding	-	0.7071	70.71%
Glucocorticoid receptor binding	-	0.6139	61.39%
Aromatase binding	-	0.5409	54.09%
PPAR gamma	-	0.6053	60.53%
Honey bee toxicity	-	0.8910	89.10%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9723	97.23%

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	97.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.09%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.27%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.14%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.15%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.74%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.22%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	85.19%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	84.90%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.33%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%

Plants that contains it

• Vinca difformis

Cross-Links

• PubChem: 139590240
• LOTUS: LTS0121715
• wikiData: Q105254170