Leucosceptroid C

Details

• Internal ID: 9751201f-0ba1-47fd-bb28-92ef9cf70004
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,3R,3aR,4S,4aS,7S,7aR,8aR)-3a,7a-dihydroxy-1-[[(1S,5R)-5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl]methyl]-1,4,7-trimethyl-3-(2-methylprop-1-enyl)-4,4a,5,6,7,8a-hexahydro-3H-cyclopenta[f][2]benzofuran-8-one
• InChI: InChI=1S/C25H36O6/c1-12(2)9-19-25(30)15(5)17-8-7-14(4)24(17,29)22(28)21(25)23(6,31-19)11-16-18(26)10-13(3)20(16)27/h9-10,14-19,21,26,29-30H,7-8,11H2,1-6H3/t14-,15-,16-,17-,18+,19+,21-,23-,24+,25-/m0/s1
• InChI Key: WTYGFUKSSZYWBE-OBQRBGEASA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	-	0.5849	58.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7235	72.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.9034	90.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7485	74.85%
P-glycoprotein inhibitior	-	0.5307	53.07%
P-glycoprotein substrate	-	0.6305	63.05%
CYP3A4 substrate	+	0.6752	67.52%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.6874	68.74%
CYP2C9 inhibition	-	0.7322	73.22%
CYP2C19 inhibition	-	0.8152	81.52%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.6152	61.52%
CYP2C8 inhibition	-	0.8119	81.19%
CYP inhibitory promiscuity	-	0.7291	72.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5296	52.96%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8927	89.27%
Skin irritation	+	0.5371	53.71%
Skin corrosion	-	0.8118	81.18%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5866	58.66%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.6875	68.75%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4615	46.15%
Acute Oral Toxicity (c)	III	0.4701	47.01%
Estrogen receptor binding	+	0.7538	75.38%
Androgen receptor binding	+	0.7155	71.55%
Thyroid receptor binding	+	0.6130	61.30%
Glucocorticoid receptor binding	+	0.7732	77.32%
Aromatase binding	+	0.6131	61.31%
PPAR gamma	+	0.5452	54.52%
Honey bee toxicity	-	0.7272	72.72%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9342	93.42%

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	93.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.83%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.24%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.27%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.68%	97.25%
CHEMBL1871	P10275	Androgen Receptor	85.10%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.75%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.86%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Leucosceptrum canum

Cross-Links

• PubChem: 52937182
• LOTUS: LTS0045214
• wikiData: Q105312860