3,8,9,12-Tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-5-ene-4,15-dione

Details

• Internal ID: 53250c2c-7f49-4f18-86fe-d98cab730bd7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 3,8,9,12-tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-5-ene-4,15-dione
• InChI: InChI=1S/C19H26O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h7-8,10,12-16,20,22-24H,5H2,1-4H3
• InChI Key: FOZORDLHHZVDRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.45
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	-	0.8444	84.44%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6744	67.44%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8475	84.75%
P-glycoprotein inhibitior	-	0.8494	84.94%
P-glycoprotein substrate	-	0.6147	61.47%
CYP3A4 substrate	+	0.6293	62.93%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8895	88.95%
CYP3A4 inhibition	-	0.6870	68.70%
CYP2C9 inhibition	-	0.8570	85.70%
CYP2C19 inhibition	-	0.8969	89.69%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.8076	80.76%
CYP2C8 inhibition	-	0.8533	85.33%
CYP inhibitory promiscuity	-	0.9213	92.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.3819	38.19%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.5473	54.73%
Skin corrosion	-	0.8936	89.36%
Ames mutagenesis	-	0.5301	53.01%
Human Ether-a-go-go-Related Gene inhibition	-	0.7249	72.49%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6408	64.08%
skin sensitisation	-	0.7263	72.63%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7476	74.76%
Acute Oral Toxicity (c)	III	0.4854	48.54%
Estrogen receptor binding	+	0.6256	62.56%
Androgen receptor binding	+	0.5615	56.15%
Thyroid receptor binding	+	0.5847	58.47%
Glucocorticoid receptor binding	+	0.5579	55.79%
Aromatase binding	-	0.5250	52.50%
PPAR gamma	-	0.6299	62.99%
Honey bee toxicity	-	0.8586	85.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9667	96.67%

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	94.93%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.06%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.04%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.73%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.53%	97.05%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.13%	86.00%
CHEMBL325	Q13547	Histone deacetylase 1	80.51%	95.92%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 75082325
• LOTUS: LTS0094060
• wikiData: Q104999047