2,10-Dihydroxy-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione

Details

• Internal ID: 394ea327-c9e1-4f84-a3e5-94331958da06
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 2,10-dihydroxy-7,9,16-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione
• InChI: InChI=1S/C19H24O6/c1-7-4-8(2)14(21)12-17(23)25-18-6-9(3)16-15(22)10(18)5-11(13(7)20)19(12,18)24-16/h7-11,15-16,21-22H,4-6H2,1-3H3
• InChI Key: BGHABCOWYJWZFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 6
• 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	+	0.9681	96.81%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7979	79.79%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8976	89.76%
OATP1B3 inhibitior	+	0.8984	89.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7946	79.46%
P-glycoprotein inhibitior	-	0.7279	72.79%
P-glycoprotein substrate	-	0.6907	69.07%
CYP3A4 substrate	+	0.6439	64.39%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7331	73.31%
CYP2C9 inhibition	-	0.8610	86.10%
CYP2C19 inhibition	-	0.8988	89.88%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.8289	82.89%
CYP2C8 inhibition	-	0.8195	81.95%
CYP inhibitory promiscuity	-	0.9261	92.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4859	48.59%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8755	87.55%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7133	71.33%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8181	81.81%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5820	58.20%
Acute Oral Toxicity (c)	I	0.4447	44.47%
Estrogen receptor binding	+	0.6791	67.91%
Androgen receptor binding	+	0.6740	67.40%
Thyroid receptor binding	+	0.5849	58.49%
Glucocorticoid receptor binding	+	0.6496	64.96%
Aromatase binding	+	0.5900	59.00%
PPAR gamma	-	0.5286	52.86%
Honey bee toxicity	-	0.7107	71.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9854	98.54%

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	98.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.73%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.82%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.39%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.24%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.61%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.47%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76178336
• LOTUS: LTS0220334
• wikiData: Q104086166