5-(Hydroxymethyl)-2,8,8,11,14,20,21-heptamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one

Details

• Internal ID: 300bb825-4bc1-4098-bcaf-373132d9fb1e
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 5-(hydroxymethyl)-2,8,8,11,14,20,21-heptamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
• InChI: InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3
• InChI Key: BWYZTOBVTZACSG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 7.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	-	0.5370	53.70%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7920	79.20%
OATP2B1 inhibitior	-	0.7145	71.45%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8224	82.24%
P-glycoprotein inhibitior	-	0.6662	66.62%
P-glycoprotein substrate	-	0.8161	81.61%
CYP3A4 substrate	+	0.6541	65.41%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8453	84.53%
CYP3A4 inhibition	-	0.7582	75.82%
CYP2C9 inhibition	-	0.6055	60.55%
CYP2C19 inhibition	-	0.8041	80.41%
CYP2D6 inhibition	-	0.9596	95.96%
CYP1A2 inhibition	-	0.7915	79.15%
CYP2C8 inhibition	-	0.8202	82.02%
CYP inhibitory promiscuity	-	0.9456	94.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6978	69.78%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9171	91.71%
Skin irritation	-	0.7535	75.35%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4031	40.31%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7209	72.09%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.5725	57.25%
Acute Oral Toxicity (c)	III	0.6337	63.37%
Estrogen receptor binding	+	0.7557	75.57%
Androgen receptor binding	+	0.6596	65.96%
Thyroid receptor binding	+	0.5827	58.27%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	+	0.6937	69.37%
PPAR gamma	+	0.5596	55.96%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9590	95.90%

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	93.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.75%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.85%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	85.11%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.31%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.62%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%

Plants that contains it

• Calophyllum thwaitesii

Cross-Links

• PubChem: 12306722
• LOTUS: LTS0122410
• wikiData: Q104947824