10-Hydroxy-4,5,9,9,13-pentamethyl-19-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-21-one

Details

• Internal ID: 64c9fb4b-f610-40de-8be8-a378d75ded4f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-4,5,9,9,13-pentamethyl-19-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-21-one
• InChI: InChI=1S/C30H46O3/c1-18(2)30-17-16-29(24(32)33-30)15-14-27(6)19(23(29)30)8-9-21-26(5)12-11-22(31)25(3,4)20(26)10-13-28(21,27)7/h19-23,31H,1,8-17H2,2-7H3
• InChI Key: IBPHOZYTFQMNIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.68
• 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	+	0.9936	99.36%
Caco-2	-	0.5583	55.83%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7800	78.00%
OATP2B1 inhibitior	-	0.7155	71.55%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	-	0.2304	23.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7813	78.13%
P-glycoprotein inhibitior	-	0.7436	74.36%
P-glycoprotein substrate	-	0.8175	81.75%
CYP3A4 substrate	+	0.7124	71.24%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7780	77.80%
CYP3A4 inhibition	+	0.5054	50.54%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	-	0.7089	70.89%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	-	0.7729	77.29%
CYP2C8 inhibition	-	0.6988	69.88%
CYP inhibitory promiscuity	-	0.9141	91.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6234	62.34%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9053	90.53%
Skin irritation	+	0.5794	57.94%
Skin corrosion	-	0.9146	91.46%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4166	41.66%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6324	63.24%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4679	46.79%
Acute Oral Toxicity (c)	III	0.6243	62.43%
Estrogen receptor binding	+	0.7727	77.27%
Androgen receptor binding	+	0.7505	75.05%
Thyroid receptor binding	+	0.6476	64.76%
Glucocorticoid receptor binding	+	0.7292	72.92%
Aromatase binding	+	0.7246	72.46%
PPAR gamma	+	0.5767	57.67%
Honey bee toxicity	-	0.6976	69.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.11%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.34%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.62%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.12%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.09%	97.14%
CHEMBL1871	P10275	Androgen Receptor	80.31%	96.43%

Plants that contains it

• Microtropis fokienensis

Cross-Links

• PubChem: 12444352
• LOTUS: LTS0113892
• wikiData: Q105036601