5,9,12-Trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione

Details

• Internal ID: 64105b14-3bd7-4c2b-9378-4523b0bbd69a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
• InChI: InChI=1S/C19H24O7/c1-7-5-9(20)15(23)18(4)14-12(22)13-8(2)11(16(24)26-13)17(14,3)10(21)6-19(7,18)25/h5,8,11-15,22-23,25H,6H2,1-4H3
• InChI Key: FQVPJGXCVDLDQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.15220310 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.24
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9663	96.63%
Caco-2	-	0.7599	75.99%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5187	51.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8969	89.69%
P-glycoprotein inhibitior	-	0.7928	79.28%
P-glycoprotein substrate	-	0.6362	63.62%
CYP3A4 substrate	+	0.6497	64.97%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	-	0.8174	81.74%
CYP2C9 inhibition	-	0.9096	90.96%
CYP2C19 inhibition	-	0.9186	91.86%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.8867	88.67%
CYP2C8 inhibition	-	0.9147	91.47%
CYP inhibitory promiscuity	-	0.8296	82.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4375	43.75%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8971	89.71%
Skin irritation	+	0.5055	50.55%
Skin corrosion	-	0.8709	87.09%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6376	63.76%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	-	0.5310	53.10%
skin sensitisation	-	0.7683	76.83%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5543	55.43%
Acute Oral Toxicity (c)	I	0.3203	32.03%
Estrogen receptor binding	+	0.7713	77.13%
Androgen receptor binding	+	0.6909	69.09%
Thyroid receptor binding	+	0.5285	52.85%
Glucocorticoid receptor binding	+	0.5880	58.80%
Aromatase binding	-	0.5565	55.65%
PPAR gamma	-	0.5649	56.49%
Honey bee toxicity	-	0.8509	85.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9320	93.20%

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	95.38%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.32%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.73%	99.23%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.78%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.13%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.24%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.24%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.73%	86.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.32%	94.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.76%	90.71%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 75082937
• LOTUS: LTS0215384
• wikiData: Q104999920