Dihydromonacolin-MV

Details

• Internal ID: 98bc4300-f9e5-431d-9b69-3deb58b99b5e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7,8a-trimethyl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] 2-methylpropanoate
• InChI: InChI=1S/C24H38O5/c1-14(2)23(27)29-21-11-15(3)10-17-7-6-16(4)20(24(17,21)5)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,25H,8-13H2,1-5H3
• InChI Key: SNZFZCATEUKWED-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.6073	60.73%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7230	72.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8313	83.13%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7585	75.85%
P-glycoprotein inhibitior	+	0.6496	64.96%
P-glycoprotein substrate	-	0.5876	58.76%
CYP3A4 substrate	+	0.6302	63.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	+	0.5262	52.62%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.9690	96.90%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	+	0.5356	53.56%
CYP inhibitory promiscuity	-	0.9598	95.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7485	74.85%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9569	95.69%
Skin irritation	+	0.5145	51.45%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5291	52.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.6901	69.01%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7550	75.50%
skin sensitisation	-	0.8226	82.26%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5882	58.82%
Acute Oral Toxicity (c)	III	0.6212	62.12%
Estrogen receptor binding	+	0.8623	86.23%
Androgen receptor binding	+	0.5878	58.78%
Thyroid receptor binding	+	0.5394	53.94%
Glucocorticoid receptor binding	+	0.7985	79.85%
Aromatase binding	+	0.6572	65.72%
PPAR gamma	+	0.5431	54.31%
Honey bee toxicity	-	0.6829	68.29%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9831	98.31%

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%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.96%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	90.62%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.84%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.07%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.03%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.55%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.35%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.10%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.88%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.84%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587615
• LOTUS: LTS0269279
• wikiData: Q77570388