Panaxynol; Carotatoxin

Details

• Internal ID: e4b971b2-dd55-43c7-a8c4-9477774e5a2b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: heptadeca-1,9-dien-4,6-diyne-3,8-diol
• SMILES (Canonical): CCCCCCCC=CC(C#CC#CC(C=C)O)O
• SMILES (Isomeric): CCCCCCCC=CC(C#CC#CC(C=C)O)O
• InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3
• InChI Key: QWCNQXNAFCBLLV-UHFFFAOYSA-N
• Popularity: 114 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• Panaxynol; Carotatoxin
• 55297-87-5
• Falcalindiol
• 1,9-Heptadecadiene-4,6-diyne-3,8-diol
• Heptadeca-1,9-diene-4,6-diyne-3,8-diol
• SCHEMBL16680213
• BCP33584
• CID 3321
• FT-0668458
• FT-0698583

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.5532	55.32%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Plasma membrane	0.3715	37.15%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8480	84.80%
OATP1B3 inhibitior	+	0.9090	90.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8924	89.24%
P-glycoprotein inhibitior	-	0.9099	90.99%
P-glycoprotein substrate	-	0.8686	86.86%
CYP3A4 substrate	-	0.5775	57.75%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7470	74.70%
CYP3A4 inhibition	-	0.7545	75.45%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	+	0.6531	65.31%
CYP2C8 inhibition	-	0.8162	81.62%
CYP inhibitory promiscuity	+	0.5413	54.13%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	+	0.7509	75.09%
Eye irritation	-	0.7925	79.25%
Skin irritation	+	0.5537	55.37%
Skin corrosion	-	0.8309	83.09%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7238	72.38%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5715	57.15%
skin sensitisation	+	0.9139	91.39%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8647	86.47%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4582	45.82%
Acute Oral Toxicity (c)	III	0.7118	71.18%
Estrogen receptor binding	+	0.5532	55.32%
Androgen receptor binding	-	0.7493	74.93%
Thyroid receptor binding	+	0.6747	67.47%
Glucocorticoid receptor binding	+	0.6535	65.35%
Aromatase binding	+	0.5479	54.79%
PPAR gamma	+	0.6908	69.08%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6525	65.25%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.18%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.82%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.49%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.17%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	92.32%	87.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.57%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.10%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.82%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.72%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.65%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.97%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	82.84%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.40%	95.58%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.02%	96.47%

Plants that contains it

• Aegopodium podagraria
• Angelica acutiloba
• Angelica dahurica
• Angelica decursiva
• Angelica gigas
• Angelica japonica
• Angelica keiskei
• Angelica pubescens
• Angelica sinensis
• Anthriscus sylvestris
• Chaerophyllum hirsutum
• Cicuta virosa
• Daucus carota
• Dendropanax arboreus
• Glehnia littoralis
• Hansenia forbesii
• Hansenia weberbaueriana
• Kitagawia praeruptora
• Levisticum officinale
• Niphogeton ternata
• Oenanthe crocata
• Oenanthe fistulosa
• Oenanthe javanica
• Oplopanax horridus
• Peucedanum oreoselinum

Cross-Links

• PubChem: 3321
• NPASS: NPC289785
• LOTUS: LTS0241354
• wikiData: Q105229101