(+)-Lucidumone

Details

• Internal ID: ce2aca0d-0cbd-46f9-b648-30fb26e28f75
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: (1S,2S,10S,13S,14R,17S)-1-acetyl-5,8,17-trihydroxy-11-oxapentacyclo[11.3.1.02,10.04,9.010,14]heptadeca-4,6,8-trien-3-one
• InChI: InChI=1S/C18H18O6/c1-7(19)17-5-4-9-8(16(17)23)6-24-18(9)13-11(21)3-2-10(20)12(13)14(22)15(17)18/h2-3,8-9,15-16,20-21,23H,4-6H2,1H3/t8-,9-,15+,16+,17+,18-/m1/s1
• InChI Key: AGUVWXMXJZLVKP-IGYRQUBSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	-	0.7024	70.24%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8777	87.77%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7114	71.14%
BSEP inhibitior	-	0.8742	87.42%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.7124	71.24%
CYP3A4 substrate	+	0.6346	63.46%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.8495	84.95%
CYP2C9 inhibition	-	0.5981	59.81%
CYP2C19 inhibition	-	0.6336	63.36%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	+	0.5628	56.28%
CYP2C8 inhibition	-	0.7341	73.41%
CYP inhibitory promiscuity	-	0.8385	83.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5658	56.58%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8216	82.16%
Skin irritation	-	0.6955	69.55%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8008	80.08%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8876	88.76%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6170	61.70%
Acute Oral Toxicity (c)	III	0.4362	43.62%
Estrogen receptor binding	+	0.7458	74.58%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	-	0.5336	53.36%
Glucocorticoid receptor binding	+	0.7790	77.90%
Aromatase binding	-	0.6702	67.02%
PPAR gamma	+	0.6329	63.29%
Honey bee toxicity	-	0.9011	90.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	97.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.11%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.41%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.28%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.19%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.06%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.88%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.68%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.45%	93.04%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.02%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683272
• LOTUS: LTS0006488
• wikiData: Q104912058