Pellynol C

Details

• Internal ID: f0755a7b-83a3-4d05-bd9d-b53012727e3e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol
• SMILES (Canonical): C#CC(C=CCCCCCCCC#CC=CCCCCCCCCCCCC(C#CC#CCO)O)O
• SMILES (Isomeric): C#CC(/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCC(C#CC#CCO)O)O
• InChI: InChI=1S/C33H48O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,6,8-22,25,29,31H2/b4-3-,28-24+
• InChI Key: LNKXNLNNKBMGQR-VTHIMXSSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈O₃
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.36034539 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 6.48
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 20

Synonyms

• (-)-Pellynol C
• CHEMBL2333789
• NSC718626
• NSC-718626

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9517	95.17%
Caco-2	-	0.8145	81.45%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7708	77.08%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8550	85.50%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7460	74.60%
P-glycoprotein inhibitior	+	0.5930	59.30%
P-glycoprotein substrate	-	0.6985	69.85%
CYP3A4 substrate	+	0.5654	56.54%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.7581	75.81%
CYP3A4 inhibition	-	0.8196	81.96%
CYP2C9 inhibition	-	0.8171	81.71%
CYP2C19 inhibition	-	0.8611	86.11%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.7615	76.15%
CYP2C8 inhibition	-	0.6210	62.10%
CYP inhibitory promiscuity	-	0.7887	78.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	+	0.4840	48.40%
Eye irritation	-	0.8500	85.00%
Skin irritation	-	0.7014	70.14%
Skin corrosion	-	0.8446	84.46%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7690	76.90%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5861	58.61%
skin sensitisation	-	0.6586	65.86%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5774	57.74%
Acute Oral Toxicity (c)	III	0.5596	55.96%
Estrogen receptor binding	+	0.7783	77.83%
Androgen receptor binding	-	0.5278	52.78%
Thyroid receptor binding	+	0.6261	62.61%
Glucocorticoid receptor binding	-	0.4879	48.79%
Aromatase binding	+	0.5917	59.17%
PPAR gamma	+	0.5444	54.44%
Honey bee toxicity	-	0.7731	77.31%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5255	52.55%
Fish aquatic toxicity	-	0.7001	70.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.29%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.93%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.81%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.29%	92.86%
CHEMBL233	P35372	Mu opioid receptor	85.26%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.87%	96.09%
CHEMBL2637	P53779	c-Jun N-terminal kinase 3	83.94%	92.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	82.29%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.29%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.95%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.83%	90.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.10%	92.95%
CHEMBL2996	Q05655	Protein kinase C delta	80.02%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10696478
• LOTUS: LTS0047465
• wikiData: Q105154370