7,20-Diethyl-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol

Details

• Internal ID: f477b9ba-3649-4120-adec-c310d308aacc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7,20-diethyl-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
• SMILES (Canonical): CCC1(C2CCC3(CC4=CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)CC)O)C)C)C
• SMILES (Isomeric): CCC1(C2CCC3(CC4=CCC5C(C4CCC3C2(CCC1O)C)(CCC(C5(C)CC)O)C)C)C
• InChI: InChI=1S/C32H54O2/c1-8-29(4)24-12-10-21-20-28(3)17-14-25-30(5,9-2)27(34)16-19-32(25,7)23(28)13-11-22(21)31(24,6)18-15-26(29)33/h10,22-27,33-34H,8-9,11-20H2,1-7H3
• InChI Key: LWNLMKGNCOJJGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₂
• Molecular Weight: 470.80 g/mol
• Exact Mass: 470.412380961 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.92
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5090	50.90%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4565	45.65%
OATP2B1 inhibitior	-	0.5780	57.80%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8087	80.87%
P-glycoprotein inhibitior	-	0.6654	66.54%
P-glycoprotein substrate	-	0.6796	67.96%
CYP3A4 substrate	+	0.6025	60.25%
CYP2C9 substrate	-	0.6499	64.99%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.5682	56.82%
CYP2C9 inhibition	-	0.8383	83.83%
CYP2C19 inhibition	-	0.6816	68.16%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	-	0.8016	80.16%
CYP2C8 inhibition	-	0.6913	69.13%
CYP inhibitory promiscuity	-	0.5377	53.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5886	58.86%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9333	93.33%
Skin irritation	-	0.5445	54.45%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7611	76.11%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7476	74.76%
skin sensitisation	-	0.5459	54.59%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6481	64.81%
Acute Oral Toxicity (c)	III	0.7132	71.32%
Estrogen receptor binding	+	0.7903	79.03%
Androgen receptor binding	+	0.6623	66.23%
Thyroid receptor binding	+	0.6448	64.48%
Glucocorticoid receptor binding	+	0.7654	76.54%
Aromatase binding	+	0.6335	63.35%
PPAR gamma	+	0.5338	53.38%
Honey bee toxicity	-	0.8001	80.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9884	98.84%

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	96.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.03%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	91.94%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.98%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.48%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.86%	94.45%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.14%	87.16%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162896573
• LOTUS: LTS0248120
• wikiData: Q105158426