Mammea A/AB, (-)-

Details

• Internal ID: 84b33827-c41b-4e7a-9dbe-406767e8dea2
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
• IUPAC Name: 5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
• InChI: InChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3/t15-/m0/s1
• InChI Key: YALRCXHVQYBSJC-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₅
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• Mammea A/AB, (-)-
• CHEMBL1689185
• BDBM50483561
• Q27138335

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.6023	60.23%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6851	68.51%
OATP2B1 inhibitior	-	0.7133	71.33%
OATP1B1 inhibitior	+	0.7077	70.77%
OATP1B3 inhibitior	+	0.8504	85.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9099	90.99%
P-glycoprotein inhibitior	+	0.7080	70.80%
P-glycoprotein substrate	-	0.6617	66.17%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.8742	87.42%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.8305	83.05%
CYP2C9 inhibition	+	0.7890	78.90%
CYP2C19 inhibition	+	0.6768	67.68%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	+	0.5222	52.22%
CYP2C8 inhibition	+	0.5910	59.10%
CYP inhibitory promiscuity	+	0.7336	73.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8020	80.20%
Skin irritation	-	0.7403	74.03%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6665	66.65%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5034	50.34%
skin sensitisation	-	0.7709	77.09%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8392	83.92%
Acute Oral Toxicity (c)	III	0.5518	55.18%
Estrogen receptor binding	+	0.8648	86.48%
Androgen receptor binding	+	0.8466	84.66%
Thyroid receptor binding	-	0.5447	54.47%
Glucocorticoid receptor binding	+	0.7670	76.70%
Aromatase binding	+	0.6026	60.26%
PPAR gamma	+	0.8318	83.18%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.26%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.01%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	90.45%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.07%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.21%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.37%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.37%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.58%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.55%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.92%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.91%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.66%	97.21%

Plants that contains it

• Mammea americana

Cross-Links

• PubChem: 53321420
• LOTUS: LTS0092119
• wikiData: Q27138335