3-(2-Chloro-1-hydroxyethyl)-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

Details

• Internal ID: 87f0cd8d-b89a-41d9-a7bd-bc0a28f07ded
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-(2-chloro-1-hydroxyethyl)-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
• InChI: InChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3
• InChI Key: WUVFQBDFNUJWIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₃ClO₃
• Molecular Weight: 356.90 g/mol
• Exact Mass: 356.2118226 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.6476	64.76%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8144	81.44%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5740	57.40%
P-glycoprotein inhibitior	-	0.6564	65.64%
P-glycoprotein substrate	-	0.8799	87.99%
CYP3A4 substrate	+	0.5924	59.24%
CYP2C9 substrate	-	0.8214	82.14%
CYP2D6 substrate	-	0.7652	76.52%
CYP3A4 inhibition	-	0.6458	64.58%
CYP2C9 inhibition	-	0.7888	78.88%
CYP2C19 inhibition	-	0.8147	81.47%
CYP2D6 inhibition	-	0.9288	92.88%
CYP1A2 inhibition	-	0.8552	85.52%
CYP2C8 inhibition	-	0.8339	83.39%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7251	72.51%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9205	92.05%
Skin irritation	-	0.6474	64.74%
Skin corrosion	-	0.8784	87.84%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6280	62.80%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6851	68.51%
skin sensitisation	-	0.7259	72.59%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6083	60.83%
Acute Oral Toxicity (c)	III	0.6158	61.58%
Estrogen receptor binding	+	0.7955	79.55%
Androgen receptor binding	-	0.5138	51.38%
Thyroid receptor binding	+	0.7358	73.58%
Glucocorticoid receptor binding	+	0.8673	86.73%
Aromatase binding	+	0.7348	73.48%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8647	86.47%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9097	90.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.37%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.89%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.43%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.42%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.12%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.12%	85.30%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 73880717
• LOTUS: LTS0231758
• wikiData: Q105313335