2-Hydroxy-4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,21-dione

Details

• Internal ID: 7457de1f-ac33-478d-bb55-125b2c6b712c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-hydroxy-4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,21-dione
• InChI: InChI=1S/C30H46O4/c1-18-19(31)7-8-20-26(18,3)10-9-21-27(20,4)12-13-28(5)22-15-25(2)11-14-30(22,17-34-24(25)33)23(32)16-29(21,28)6/h18,20-23,32H,7-17H2,1-6H3
• InChI Key: BVZOXPCXYRGXKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.94
• H-Bond Acceptor: 4
• 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	+	0.9705	97.05%
Caco-2	-	0.5520	55.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7563	75.63%
OATP2B1 inhibitior	-	0.5743	57.43%
OATP1B1 inhibitior	+	0.9264	92.64%
OATP1B3 inhibitior	+	0.9196	91.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6967	69.67%
BSEP inhibitior	+	0.8575	85.75%
P-glycoprotein inhibitior	-	0.6210	62.10%
P-glycoprotein substrate	-	0.6134	61.34%
CYP3A4 substrate	+	0.6889	68.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8232	82.32%
CYP3A4 inhibition	-	0.6978	69.78%
CYP2C9 inhibition	-	0.8321	83.21%
CYP2C19 inhibition	-	0.8857	88.57%
CYP2D6 inhibition	-	0.9738	97.38%
CYP1A2 inhibition	-	0.7472	74.72%
CYP2C8 inhibition	-	0.6873	68.73%
CYP inhibitory promiscuity	-	0.9922	99.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6731	67.31%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.5769	57.69%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6465	64.65%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.9085	90.85%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4564	45.64%
Acute Oral Toxicity (c)	III	0.4284	42.84%
Estrogen receptor binding	+	0.7316	73.16%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	+	0.5902	59.02%
Glucocorticoid receptor binding	+	0.7687	76.87%
Aromatase binding	+	0.7094	70.94%
PPAR gamma	+	0.5387	53.87%
Honey bee toxicity	-	0.7586	75.86%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9681	96.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1994	P08235	Mineralocorticoid receptor	92.89%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.95%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.29%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.01%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL1871	P10275	Androgen Receptor	87.63%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.25%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.04%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.18%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.10%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.26%	92.94%

Plants that contains it

• Celastrus hindsii

Cross-Links

• PubChem: 73106255
• LOTUS: LTS0097434
• wikiData: Q104947028