13-Hydroxypalitantin

Details

• Internal ID: 6c273908-a15f-4237-8123-9984515dd18b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2R,3R,5S,6R)-2,3-dihydroxy-5-[(1E,3E,6R)-6-hydroxyhepta-1,3-dienyl]-6-(hydroxymethyl)cyclohexan-1-one
• SMILES (Canonical): CC(CC=CC=CC1CC(C(C(=O)C1CO)O)O)O
• SMILES (Isomeric): C[C@H](C/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1CO)O)O)O
• InChI: InChI=1S/C14H22O5/c1-9(16)5-3-2-4-6-10-7-12(17)14(19)13(18)11(10)8-15/h2-4,6,9-12,14-17,19H,5,7-8H2,1H3/b3-2+,6-4+/t9-,10-,11+,12-,14-/m1/s1
• InChI Key: QUDYXYAJFSPMCL-RMSKITBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₅
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.21
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• (+)-13-Hydroxypalitantin
• DTXSID101043539
• 1612143-71-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9154	91.54%
Caco-2	-	0.8732	87.32%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8542	85.42%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8591	85.91%
P-glycoprotein inhibitior	-	0.9615	96.15%
P-glycoprotein substrate	-	0.8143	81.43%
CYP3A4 substrate	-	0.5061	50.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.8568	85.68%
CYP2C9 inhibition	-	0.9495	94.95%
CYP2C19 inhibition	-	0.9274	92.74%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	-	0.8131	81.31%
CYP2C8 inhibition	-	0.9424	94.24%
CYP inhibitory promiscuity	-	0.9723	97.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7258	72.58%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9687	96.87%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6480	64.80%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6149	61.49%
skin sensitisation	-	0.7488	74.88%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4668	46.68%
Acute Oral Toxicity (c)	III	0.5500	55.00%
Estrogen receptor binding	-	0.6807	68.07%
Androgen receptor binding	+	0.5775	57.75%
Thyroid receptor binding	-	0.6528	65.28%
Glucocorticoid receptor binding	+	0.6495	64.95%
Aromatase binding	-	0.7223	72.23%
PPAR gamma	+	0.5453	54.53%
Honey bee toxicity	-	0.9122	91.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7712	77.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.62%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	96.24%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.58%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	85.62%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.42%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.88%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585899
• LOTUS: LTS0009540
• wikiData: Q44182627