Ruilopeziol

Details

• Internal ID: 018f4f0f-f254-4490-94ee-e5edd90081d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-5-ol
• SMILES (Canonical): CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)O
• InChI: InChI=1S/C19H30O/c1-13-11-19-10-7-15-17(2,8-4-9-18(15,3)20)16(19)6-5-14(13)12-19/h14-16,20H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18-,19-/m1/s1
• InChI Key: YTFRXRQSUHJCSH-PXRSPZQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.229665576 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 74284-38-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7419	74.19%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6783	67.83%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.8710	87.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5849	58.49%
BSEP inhibitior	-	0.6984	69.84%
P-glycoprotein inhibitior	-	0.9130	91.30%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	+	0.5748	57.48%
CYP2C9 substrate	+	0.6150	61.50%
CYP2D6 substrate	-	0.7689	76.89%
CYP3A4 inhibition	-	0.8213	82.13%
CYP2C9 inhibition	-	0.7088	70.88%
CYP2C19 inhibition	-	0.5726	57.26%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.7248	72.48%
CYP2C8 inhibition	-	0.7487	74.87%
CYP inhibitory promiscuity	-	0.8488	84.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5184	51.84%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.5809	58.09%
Skin irritation	+	0.5375	53.75%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4363	43.63%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	+	0.5704	57.04%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5605	56.05%
Acute Oral Toxicity (c)	III	0.7357	73.57%
Estrogen receptor binding	+	0.6078	60.78%
Androgen receptor binding	-	0.5333	53.33%
Thyroid receptor binding	+	0.6048	60.48%
Glucocorticoid receptor binding	+	0.7591	75.91%
Aromatase binding	+	0.6034	60.34%
PPAR gamma	-	0.7425	74.25%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9863	98.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.25%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.01%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.95%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.92%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	85.72%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.51%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.50%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.63%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.94%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL240	Q12809	HERG	80.29%	89.76%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.18%	93.04%

Plants that contains it

• Espeletiopsis guacharaca
• Euphorbia helioscopia
• Robinsonia thurifera
• Xylopia emarginata

Cross-Links

• PubChem: 102239787
• NPASS: NPC308153
• LOTUS: LTS0261299
• wikiData: Q105361369