Ucriol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	10417aa5-966f-41af-aa9c-44da6d520b4e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	5-(hydroxymethyl)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-2-ol
SMILES (Canonical)	CC1(CCCC2(C1CC(C34C2CCC(C3)C5(C4O5)C)O)C)CO
SMILES (Isomeric)	CC1(CCCC2(C1CC(C34C2CCC(C3)C5(C4O5)C)O)C)CO
InChI	InChI=1S/C20H32O3/c1-17(11-21)7-4-8-18(2)13-6-5-12-10-20(13,15(22)9-14(17)18)16-19(12,3)23-16/h12-16,21-22H,4-11H2,1-3H3
InChI Key	BDWKHKXSYDEDRO-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₃₂O₃
Molecular Weight	320.50 g/mol
Exact Mass	320.23514488 g/mol
Topological Polar Surface Area (TPSA)	53.00 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.13
H-Bond Acceptor	3
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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CHEBI:175099

Ent-15b,16b-Epoxy-7b,18-kauranediol

5-(hydroxymethyl)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.0^{1,10}.0^{4,9}.0^{14,16}]heptadecan-2-ol

5-(hydroxymethyl)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-2-ol

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9748	97.48%
Caco-2	+	0.6728	67.28%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5573	55.73%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8782	87.82%
OATP1B3 inhibitior	+	0.9158	91.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7711	77.11%
BSEP inhibitior	-	0.5936	59.36%
P-glycoprotein inhibitior	-	0.8664	86.64%
P-glycoprotein substrate	-	0.7368	73.68%
CYP3A4 substrate	+	0.6270	62.70%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7216	72.16%
CYP3A4 inhibition	-	0.8831	88.31%
CYP2C9 inhibition	-	0.6111	61.11%
CYP2C19 inhibition	-	0.7306	73.06%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.7125	71.25%
CYP2C8 inhibition	-	0.6516	65.16%
CYP inhibitory promiscuity	-	0.9310	93.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6846	68.46%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8684	86.84%
Skin irritation	-	0.7492	74.92%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.6807	68.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.6129	61.29%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6708	67.08%
skin sensitisation	-	0.8359	83.59%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7286	72.86%
Acute Oral Toxicity (c)	III	0.4949	49.49%
Estrogen receptor binding	+	0.7112	71.12%
Androgen receptor binding	+	0.5846	58.46%
Thyroid receptor binding	+	0.6845	68.45%
Glucocorticoid receptor binding	+	0.7142	71.42%
Aromatase binding	+	0.6598	65.98%
PPAR gamma	-	0.6985	69.85%
Honey bee toxicity	-	0.8417	84.17%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4038	40.38%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.16%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	91.79%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.54%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	89.45%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.45%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	86.70%	95.38%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.90%	98.46%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.99%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.26%	92.94%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.66%	87.16%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.21%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.60%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.05%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.70%	95.58%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.