Kotodiol

Details

• Internal ID: 82ead617-a91e-4eca-9503-efdb8ca6c6ba
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: octacosane-1,1-diol
• InChI: InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h28-30H,2-27H2,1H3
• InChI Key: RCVFTNFXNNJYHZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₈O₂
• Molecular Weight: 426.80 g/mol
• Exact Mass: 426.44368109 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 13.30
• Atomic LogP (AlogP): 9.46
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 26

Synonyms

• octacosane-1,1-diol
• RefChem:151439
• octacosan-diol
• 1,1-nonanediol
• CHEMBL469406
• SCHEMBL8625704

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9839	98.39%
Caco-2	-	0.6772	67.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4662	46.62%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.8310	83.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7275	72.75%
P-glycoprotein inhibitior	-	0.8160	81.60%
P-glycoprotein substrate	-	0.9130	91.30%
CYP3A4 substrate	-	0.7022	70.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7558	75.58%
CYP3A4 inhibition	-	0.9392	93.92%
CYP2C9 inhibition	-	0.8676	86.76%
CYP2C19 inhibition	-	0.9310	93.10%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	+	0.6773	67.73%
CYP2C8 inhibition	-	0.9772	97.72%
CYP inhibitory promiscuity	-	0.9334	93.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6835	68.35%
Carcinogenicity (trinary)	Non-required	0.7030	70.30%
Eye corrosion	+	0.8549	85.49%
Eye irritation	-	0.4808	48.08%
Skin irritation	-	0.5112	51.12%
Skin corrosion	-	0.5968	59.68%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5937	59.37%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5635	56.35%
skin sensitisation	+	0.7169	71.69%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7598	75.98%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4575	45.75%
Acute Oral Toxicity (c)	III	0.4948	49.48%
Estrogen receptor binding	-	0.6601	66.01%
Androgen receptor binding	-	0.8282	82.82%
Thyroid receptor binding	+	0.6893	68.93%
Glucocorticoid receptor binding	-	0.5866	58.66%
Aromatase binding	-	0.6962	69.62%
PPAR gamma	-	0.5551	55.51%
Honey bee toxicity	-	0.9938	99.38%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6180	61.80%
Fish aquatic toxicity	+	0.8937	89.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.51%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.26%	97.29%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.30%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	90.39%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.55%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.22%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.48%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	88.29%	87.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.55%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	86.37%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.68%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.27%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.82%	98.03%

Plants that contains it

• Cinnamomum kotoense

Cross-Links

• PubChem: 6482485
• NPASS: NPC74352
• LOTUS: LTS0051825
• wikiData: Q105233982