3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl octadecanoate

Details

• Internal ID: 56e99156-b8d7-4e7f-8ae8-091d27e37c1e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CCC(C2O)C3=CC(C4(C(C3)C(=O)C=C(C4=O)OC)CCCCCCCCCC=CCCCC)C=C(C)CCC=C(C)C)(C)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C12CCC(C2O)C3=CC(C4(C(C3)C(=O)C=C(C4=O)OC)CCCCCCCCCC=CCCCC)C=C(C)CCC=C(C)C)(C)O
• InChI: InChI=1S/C70H114O8/c1-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-42-65(73)78-48-38-41-61-59(56(6)53-71)43-46-68(7,76)70(61)47-44-60(66(70)74)57-50-58(49-55(5)40-37-39-54(3)4)69(62(51-57)63(72)52-64(77-8)67(69)75)45-36-34-32-30-28-26-22-20-18-16-14-12-10-2/h16,18,39,49-50,52-53,58,60-62,66,74,76H,9-15,17,19-38,40-48,51H2,1-8H3
• InChI Key: CKKUBPSGUNCJFT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₁₄O₈
• Molecular Weight: 1083.60 g/mol
• Exact Mass: 1082.85137059 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 19.80
• Atomic LogP (AlogP): 18.19
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	-	0.8478	84.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8548	85.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7801	78.01%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8249	82.49%
BSEP inhibitior	+	0.9971	99.71%
P-glycoprotein inhibitior	+	0.7556	75.56%
P-glycoprotein substrate	+	0.7793	77.93%
CYP3A4 substrate	+	0.7475	74.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8971	89.71%
CYP3A4 inhibition	-	0.8174	81.74%
CYP2C9 inhibition	-	0.6413	64.13%
CYP2C19 inhibition	-	0.8744	87.44%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.9167	91.67%
CYP2C8 inhibition	+	0.8441	84.41%
CYP inhibitory promiscuity	-	0.8062	80.62%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6903	69.03%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9024	90.24%
Skin irritation	+	0.4893	48.93%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6989	69.89%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5255	52.55%
Acute Oral Toxicity (c)	I	0.3410	34.10%
Estrogen receptor binding	+	0.8455	84.55%
Androgen receptor binding	+	0.7695	76.95%
Thyroid receptor binding	+	0.5522	55.22%
Glucocorticoid receptor binding	+	0.7659	76.59%
Aromatase binding	+	0.6211	62.11%
PPAR gamma	+	0.7632	76.32%
Honey bee toxicity	-	0.6987	69.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7778	77.78%
Fish aquatic toxicity	+	0.9946	99.46%

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	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.36%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.05%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.17%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.10%	97.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.01%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.91%	100.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	93.71%	95.52%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.10%	86.33%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	91.54%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.22%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	88.79%	98.03%
CHEMBL1902	P62942	FK506-binding protein 1A	88.71%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.69%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.59%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.41%	93.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.12%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.17%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.59%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.23%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.00%	92.86%
CHEMBL217	P14416	Dopamine D2 receptor	84.49%	95.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.26%	95.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.24%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.37%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.95%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL3891	P07384	Calpain 1	82.28%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.81%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.95%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.70%	92.88%

Plants that contains it

• Iris tectorum

Cross-Links

• PubChem: 162844858
• LOTUS: LTS0037879
• wikiData: Q104962434