9-(1-Hydroperoxy-isopropyl)-6,12-dihydroxy-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one

Details

• Internal ID: 8e88b601-d781-4827-a3b3-9be3e577285f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 16-(2-hydroperoxypropan-2-yl)-11,20-dihydroxy-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
• InChI: InChI=1S/C25H24O8/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)33-29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3
• InChI Key: FTIZDJNLUATQGK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₈
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.14711772 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.63
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9661	96.61%
Caco-2	-	0.6085	60.85%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6658	66.58%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8924	89.24%
P-glycoprotein inhibitior	+	0.7321	73.21%
P-glycoprotein substrate	+	0.6391	63.91%
CYP3A4 substrate	+	0.7057	70.57%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8187	81.87%
CYP3A4 inhibition	-	0.8479	84.79%
CYP2C9 inhibition	-	0.7969	79.69%
CYP2C19 inhibition	-	0.5342	53.42%
CYP2D6 inhibition	-	0.7320	73.20%
CYP1A2 inhibition	-	0.5110	51.10%
CYP2C8 inhibition	+	0.6508	65.08%
CYP inhibitory promiscuity	-	0.5305	53.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5552	55.52%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.7624	76.24%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	+	0.6009	60.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.5906	59.06%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.7993	79.93%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5786	57.86%
Acute Oral Toxicity (c)	III	0.5803	58.03%
Estrogen receptor binding	+	0.8804	88.04%
Androgen receptor binding	+	0.7846	78.46%
Thyroid receptor binding	+	0.6924	69.24%
Glucocorticoid receptor binding	+	0.8405	84.05%
Aromatase binding	+	0.6964	69.64%
PPAR gamma	+	0.7610	76.10%
Honey bee toxicity	-	0.7450	74.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9687	96.87%

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	99.50%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.21%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.56%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.25%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.53%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.95%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.28%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.38%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.43%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.99%	97.09%
CHEMBL2535	P11166	Glucose transporter	85.81%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.65%	93.65%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.40%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.12%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.08%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.66%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.50%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL240	Q12809	HERG	81.14%	89.76%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.07%	95.78%
CHEMBL242	Q92731	Estrogen receptor beta	80.85%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.59%	99.15%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 5481972
• LOTUS: LTS0096181
• wikiData: Q105001068