4-(Hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8,12-triol

Details

• Internal ID: 449faded-eca9-40d9-aac3-afc340195f50
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8,12-triol
• SMILES (Canonical): CC(C)C1(CCC2(C1=CCC(C3C(CC(C3C2)CO)O)(C)O)C)O
• SMILES (Isomeric): CC(C)C1(CCC2(C1=CCC(C3C(CC(C3C2)CO)O)(C)O)C)O
• InChI: InChI=1S/C20H34O4/c1-12(2)20(24)8-7-18(3)10-14-13(11-21)9-15(22)17(14)19(4,23)6-5-16(18)20/h5,12-15,17,21-24H,6-11H2,1-4H3
• InChI Key: NYVUJKBYRUEZKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	+	0.6708	67.08%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4873	48.73%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5621	56.21%
BSEP inhibitior	-	0.5817	58.17%
P-glycoprotein inhibitior	-	0.9039	90.39%
P-glycoprotein substrate	-	0.5537	55.37%
CYP3A4 substrate	+	0.5924	59.24%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.8647	86.47%
CYP2C9 inhibition	-	0.7944	79.44%
CYP2C19 inhibition	-	0.8749	87.49%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8164	81.64%
CYP2C8 inhibition	-	0.8111	81.11%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6902	69.02%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.5898	58.98%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6010	60.10%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5440	54.40%
skin sensitisation	-	0.7871	78.71%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5739	57.39%
Acute Oral Toxicity (c)	III	0.6639	66.39%
Estrogen receptor binding	+	0.6568	65.68%
Androgen receptor binding	+	0.5850	58.50%
Thyroid receptor binding	+	0.6982	69.82%
Glucocorticoid receptor binding	+	0.7827	78.27%
Aromatase binding	+	0.6277	62.77%
PPAR gamma	-	0.6152	61.52%
Honey bee toxicity	-	0.7974	79.74%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8780	87.80%

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	98.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.42%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.31%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.69%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.77%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.12%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.31%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.12%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.06%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815919
• LOTUS: LTS0043782
• wikiData: Q104193139