Garcinielliptone

Details

• Internal ID: 31b823fa-1c90-4fff-bba5-5877210e4ac3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-2H-cyclopenta[a]chrysen-1-one
• InChI: InChI=1S/C27H44O2/c1-23(2)19-10-14-27(6)20(25(19,4)13-11-21(23)29)8-7-17-22-18(28)9-12-24(22,3)15-16-26(17,27)5/h17,19-22,29H,7-16H2,1-6H3/t17-,19+,20-,21+,22+,24-,25+,26-,27-/m1/s1
• InChI Key: LSUIHIUUMWDFSZ-SNSDIZMKSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₂
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.334130642 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.6023	60.23%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7331	73.31%
OATP2B1 inhibitior	-	0.5933	59.33%
OATP1B1 inhibitior	+	0.9197	91.97%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.8000	80.00%
BSEP inhibitior	+	0.8281	82.81%
P-glycoprotein inhibitior	-	0.7989	79.89%
P-glycoprotein substrate	-	0.9302	93.02%
CYP3A4 substrate	+	0.6828	68.28%
CYP2C9 substrate	-	0.5308	53.08%
CYP2D6 substrate	-	0.7538	75.38%
CYP3A4 inhibition	-	0.9042	90.42%
CYP2C9 inhibition	-	0.7492	74.92%
CYP2C19 inhibition	-	0.8490	84.90%
CYP2D6 inhibition	-	0.9719	97.19%
CYP1A2 inhibition	-	0.6690	66.90%
CYP2C8 inhibition	-	0.8366	83.66%
CYP inhibitory promiscuity	-	0.9533	95.33%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6153	61.53%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9054	90.54%
Skin irritation	+	0.7234	72.34%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.7423	74.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7874	78.74%
skin sensitisation	+	0.4892	48.92%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7469	74.69%
Acute Oral Toxicity (c)	III	0.7180	71.80%
Estrogen receptor binding	+	0.8508	85.08%
Androgen receptor binding	+	0.7044	70.44%
Thyroid receptor binding	+	0.6223	62.23%
Glucocorticoid receptor binding	+	0.8715	87.15%
Aromatase binding	+	0.7821	78.21%
PPAR gamma	-	0.5164	51.64%
Honey bee toxicity	-	0.7879	78.79%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9596	95.96%

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	92.00%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.93%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.14%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.64%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.71%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.15%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	81.32%	90.17%

Plants that contains it

• Garcinia subelliptica

Cross-Links

• PubChem: 102317909
• LOTUS: LTS0061360
• wikiData: Q105156765