5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-ol

Details

• Internal ID: 76f7a36a-b86b-414e-99bc-d05d7bf29985
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-ol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6=CC(CCC56C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6=CC(CCC56C)O)C)C)OC1
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,19-24,28H,5-12,14-15H2,1-4H3
• InChI Key: DWCSNWXARWMZTG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₃
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.31339520 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.5533	55.33%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7360	73.60%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5352	53.52%
BSEP inhibitior	+	0.7963	79.63%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7171	71.71%
CYP3A4 substrate	+	0.7204	72.04%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	-	0.8683	86.83%
CYP2C9 inhibition	-	0.8628	86.28%
CYP2C19 inhibition	-	0.8634	86.34%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	-	0.8477	84.77%
CYP2C8 inhibition	+	0.5301	53.01%
CYP inhibitory promiscuity	-	0.9194	91.94%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5527	55.27%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9677	96.77%
Skin irritation	-	0.6096	60.96%
Skin corrosion	-	0.9462	94.62%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6572	65.72%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8075	80.75%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7993	79.93%
Acute Oral Toxicity (c)	IV	0.5328	53.28%
Estrogen receptor binding	+	0.8004	80.04%
Androgen receptor binding	+	0.6823	68.23%
Thyroid receptor binding	+	0.7423	74.23%
Glucocorticoid receptor binding	+	0.8761	87.61%
Aromatase binding	+	0.7740	77.40%
PPAR gamma	+	0.5861	58.61%
Honey bee toxicity	-	0.6299	62.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9391	93.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.82%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.63%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.39%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	85.08%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.14%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.58%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.17%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.34%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.61%	95.50%

Plants that contains it

• Balanites wilsoniana

Cross-Links

• PubChem: 86182461
• LOTUS: LTS0019340
• wikiData: Q104990478