2,8-Dihydroxy-1,8,10,17-tetramethyl-5,14,18-trioxapentacyclo[10.5.2.03,15.04,6.015,19]nonadec-12(19)-ene-7,11,13-trione

Details

• Internal ID: 457d7430-3be2-4c9b-af73-ea277d751d88
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2,8-dihydroxy-1,8,10,17-tetramethyl-5,14,18-trioxapentacyclo[10.5.2.03,15.04,6.015,19]nonadec-12(19)-ene-7,11,13-trione
• InChI: InChI=1S/C20H24O8/c1-7-5-18(3,25)15(23)13-12(26-13)10-14(22)19(4)8(2)6-20(10)16(27-19)9(11(7)21)17(24)28-20/h7-8,10,12-14,22,25H,5-6H2,1-4H3
• InChI Key: DEDOORYCHRBMCA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₈
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.14711772 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	-	0.5195	51.95%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6687	66.87%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8216	82.16%
P-glycoprotein inhibitior	-	0.6280	62.80%
P-glycoprotein substrate	-	0.7197	71.97%
CYP3A4 substrate	+	0.6427	64.27%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.6665	66.65%
CYP2C9 inhibition	-	0.9025	90.25%
CYP2C19 inhibition	-	0.9218	92.18%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.8590	85.90%
CYP2C8 inhibition	-	0.8031	80.31%
CYP inhibitory promiscuity	-	0.9032	90.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5534	55.34%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9455	94.55%
Skin irritation	+	0.5110	51.10%
Skin corrosion	-	0.8770	87.70%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7407	74.07%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5951	59.51%
skin sensitisation	-	0.7824	78.24%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.7455	74.55%
Acute Oral Toxicity (c)	I	0.5790	57.90%
Estrogen receptor binding	+	0.8446	84.46%
Androgen receptor binding	+	0.6542	65.42%
Thyroid receptor binding	+	0.5626	56.26%
Glucocorticoid receptor binding	+	0.7324	73.24%
Aromatase binding	+	0.5752	57.52%
PPAR gamma	+	0.6526	65.26%
Honey bee toxicity	-	0.8502	85.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9373	93.73%

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	94.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.12%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.47%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.88%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	83.04%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.95%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.97%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.45%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163042345
• LOTUS: LTS0253915
• wikiData: Q103818304