Leptosphin C

Details

• Internal ID: 7af74a4a-aa7f-4f47-89e3-9e6f75b40d0b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2S,6R,9S,10S,14S)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-5,12-dione
• InChI: InChI=1S/C20H28O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)15(22)10-18(16,4)11-20(12,13)19/h6-7,12-13,16H,8-11H2,1-5H3/t12-,13-,16+,18+,19-,20-/m0/s1
• InChI Key: AIOQIQOTKKEQMI-UPTYXGFUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7446	74.46%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6526	65.26%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9136	91.36%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6920	69.20%
P-glycoprotein inhibitior	-	0.7946	79.46%
P-glycoprotein substrate	-	0.7694	76.94%
CYP3A4 substrate	+	0.6149	61.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.8956	89.56%
CYP2C9 inhibition	-	0.9222	92.22%
CYP2C19 inhibition	-	0.8210	82.10%
CYP2D6 inhibition	-	0.9651	96.51%
CYP1A2 inhibition	-	0.8685	86.85%
CYP2C8 inhibition	-	0.7846	78.46%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9489	94.89%
Eye irritation	-	0.9174	91.74%
Skin irritation	+	0.7100	71.00%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4165	41.65%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5600	56.00%
skin sensitisation	+	0.8666	86.66%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6680	66.80%
Acute Oral Toxicity (c)	III	0.5924	59.24%
Estrogen receptor binding	+	0.6984	69.84%
Androgen receptor binding	+	0.7194	71.94%
Thyroid receptor binding	+	0.6786	67.86%
Glucocorticoid receptor binding	-	0.4688	46.88%
Aromatase binding	+	0.5793	57.93%
PPAR gamma	-	0.5347	53.47%
Honey bee toxicity	-	0.8477	84.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9790	97.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.25%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	90.78%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.18%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.63%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.39%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.32%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.89%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.63%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.87%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.23%	86.33%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.55%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683428
• LOTUS: LTS0067428
• wikiData: Q105095677