Leptolyngbyalide C

Details

• Internal ID: c766bf7d-7d36-4ded-933d-a05de26e7e76
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(E)-7,9,11,13,17-pentahydroxy-17-(9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl)-8,12,12,15-tetramethyl-3-methylidene-2-oxoheptadec-15-en-5-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC(CC(C(C)C(CC(C(C)(C)C(CC(=CC(C1(C2CC(O1)CC(CC(CC(CC(=CC(=O)O2)C)C)O)C)C)O)C)O)O)O)O)CC(=C)C(=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC(CC(C(C)C(CC(C(C)(C)C(C/C(=C/C(C1(C2CC(O1)CC(CC(CC(CC(=CC(=O)O2)C)C)O)C)C)O)/C)O)O)O)O)CC(=C)C(=O)C
• InChI: InChI=1S/C56H98O12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-53(64)66-45(33-41(6)43(8)57)34-47(59)42(7)48(60)36-50(62)55(9,10)49(61)30-40(5)31-51(63)56(11)52-35-46(68-56)29-39(4)28-44(58)27-37(2)26-38(3)32-54(65)67-52/h31-32,37,39,42,44-52,58-63H,6,12-30,33-36H2,1-5,7-11H3/b38-32?,40-31+
• InChI Key: VMYNYOMZAMEUNV-LGYCBILESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₈O₁₂
• Molecular Weight: 963.40 g/mol
• Exact Mass: 962.70582856 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 11.80
• Atomic LogP (AlogP): 10.11
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9592	95.92%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5825	58.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7910	79.10%
OATP1B3 inhibitior	+	0.8864	88.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9384	93.84%
P-glycoprotein inhibitior	+	0.7480	74.80%
P-glycoprotein substrate	+	0.8281	82.81%
CYP3A4 substrate	+	0.7354	73.54%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	+	0.7223	72.23%
CYP2C9 inhibition	-	0.6588	65.88%
CYP2C19 inhibition	-	0.6961	69.61%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	-	0.6982	69.82%
CYP2C8 inhibition	+	0.7815	78.15%
CYP inhibitory promiscuity	-	0.8540	85.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5111	51.11%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9018	90.18%
Skin irritation	+	0.5172	51.72%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7698	76.98%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6105	61.05%
skin sensitisation	-	0.8023	80.23%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6477	64.77%
Acute Oral Toxicity (c)	III	0.4187	41.87%
Estrogen receptor binding	+	0.8082	80.82%
Androgen receptor binding	+	0.7247	72.47%
Thyroid receptor binding	+	0.5364	53.64%
Glucocorticoid receptor binding	+	0.7540	75.40%
Aromatase binding	+	0.6280	62.80%
PPAR gamma	+	0.7841	78.41%
Honey bee toxicity	-	0.6387	63.87%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5989	59.89%
Fish aquatic toxicity	+	0.9837	98.37%

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	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.34%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.75%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	98.27%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.89%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.12%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.31%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.16%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.00%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.65%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.58%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.93%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	92.87%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.29%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.81%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.31%	98.75%
CHEMBL299	P17252	Protein kinase C alpha	90.23%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.75%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.73%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	89.37%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.23%	97.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.99%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	86.99%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.57%	99.23%
CHEMBL325	Q13547	Histone deacetylase 1	86.50%	95.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.28%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	86.22%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.57%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.35%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.13%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.07%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.24%	96.43%
CHEMBL1902	P62942	FK506-binding protein 1A	80.58%	97.05%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.36%	92.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.13%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.11%	95.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.02%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683570
• LOTUS: LTS0078497
• wikiData: Q105289401