Munronoid L

Details

• Internal ID: 8d314a5f-13d1-4fba-b6e5-20f97b40a45c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1R,2R,3S,8R,10R,11R,15S,16S,17S)-3,10-diacetyloxy-15-(furan-3-yl)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-17-yl] acetate
• InChI: InChI=1S/C32H42O9/c1-17(33)38-25-14-24-31(7,22-10-9-21(30(22,25)6)20-11-12-37-16-20)26(39-18(2)34)13-23-29(4,5)41-28(36)15-27(32(23,24)8)40-19(3)35/h10-12,16,21,23-27H,9,13-15H2,1-8H3/t21-,23-,24-,25-,26+,27-,30-,31-,32-/m0/s1
• InChI Key: SYCZDZIBDLEPHB-KKXJEFAESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₉
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.28288291 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEMBL2229166

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.7025	70.25%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7754	77.54%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	-	0.3176	31.76%
OATP1B3 inhibitior	-	0.3876	38.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9853	98.53%
P-glycoprotein inhibitior	+	0.8616	86.16%
P-glycoprotein substrate	-	0.6316	63.16%
CYP3A4 substrate	+	0.6832	68.32%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	+	0.5451	54.51%
CYP2C9 inhibition	-	0.6429	64.29%
CYP2C19 inhibition	-	0.6208	62.08%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.8180	81.80%
CYP2C8 inhibition	+	0.6108	61.08%
CYP inhibitory promiscuity	+	0.5098	50.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4053	40.53%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8884	88.84%
Skin irritation	-	0.6913	69.13%
Skin corrosion	-	0.9194	91.94%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8046	80.46%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7076	70.76%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6686	66.86%
Acute Oral Toxicity (c)	III	0.5111	51.11%
Estrogen receptor binding	+	0.8323	83.23%
Androgen receptor binding	+	0.6719	67.19%
Thyroid receptor binding	+	0.6802	68.02%
Glucocorticoid receptor binding	+	0.8698	86.98%
Aromatase binding	+	0.7644	76.44%
PPAR gamma	+	0.7350	73.50%
Honey bee toxicity	-	0.7542	75.42%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
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	97.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.01%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	96.55%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.47%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.11%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.83%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.20%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.85%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.51%	94.00%

Plants that contains it

• Munronia pinnata

Cross-Links

• PubChem: 76307898
• LOTUS: LTS0019013
• wikiData: Q105263498