(3S,10'S,14'S,15'S)-15'-[2-[6-[(Z)-(4,5-dimethoxy-3-oxo-2-benzofuran-1-ylidene)methyl]-1,3-benzodioxol-5-yl]ethyl-methylamino]oxy-6,7-dimethoxy-13'-methylspiro[2-benzofuran-3,11'-4,6,12-trioxa-13-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene]-1-one

Details

• Internal ID: 90976c9a-6a1d-47dc-a7a9-30bcd6f8ca6c
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3S,10'S,14'S,15'S)-15'-[2-[6-[(Z)-(4,5-dimethoxy-3-oxo-2-benzofuran-1-ylidene)methyl]-1,3-benzodioxol-5-yl]ethyl-methylamino]oxy-6,7-dimethoxy-13'-methylspiro[2-benzofuran-3,11'-4,6,12-trioxa-13-azatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene]-1-one
• InChI: InChI=1S/C42H38N2O14/c1-43(12-11-20-13-29-30(52-18-51-29)15-21(20)14-28-22-7-9-26(47-3)38(49-5)33(22)40(45)55-28)57-37-24-17-32-31(53-19-54-32)16-23(24)35-36(37)44(2)58-42(35)25-8-10-27(48-4)39(50-6)34(25)41(46)56-42/h7-10,13-17,35-37H,11-12,18-19H2,1-6H3/b28-14-/t35-,36-,37-,42+/m0/s1
• InChI Key: ONEBGTTTZOMIQM-OBASXCGRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₈N₂O₁₄
• Molecular Weight: 794.80 g/mol
• Exact Mass: 794.23230389 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 16
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9699	96.99%
Caco-2	-	0.8006	80.06%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4261	42.61%
OATP2B1 inhibitior	+	0.5826	58.26%
OATP1B1 inhibitior	+	0.8513	85.13%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9815	98.15%
P-glycoprotein inhibitior	+	0.8730	87.30%
P-glycoprotein substrate	+	0.7007	70.07%
CYP3A4 substrate	+	0.7477	74.77%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8111	81.11%
CYP3A4 inhibition	+	0.8384	83.84%
CYP2C9 inhibition	-	0.6809	68.09%
CYP2C19 inhibition	-	0.5524	55.24%
CYP2D6 inhibition	-	0.7731	77.31%
CYP1A2 inhibition	-	0.8118	81.18%
CYP2C8 inhibition	+	0.7515	75.15%
CYP inhibitory promiscuity	-	0.5360	53.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Danger	0.4196	41.96%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9162	91.62%
Skin irritation	-	0.7814	78.14%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8169	81.69%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5316	53.16%
Acute Oral Toxicity (c)	III	0.6225	62.25%
Estrogen receptor binding	+	0.8261	82.61%
Androgen receptor binding	+	0.7892	78.92%
Thyroid receptor binding	+	0.6091	60.91%
Glucocorticoid receptor binding	+	0.8183	81.83%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.7509	75.09%
Honey bee toxicity	-	0.6795	67.95%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
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
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.43%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	96.22%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.96%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.17%	93.40%
CHEMBL4208	P20618	Proteasome component C5	95.12%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.45%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.37%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	92.08%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.52%	96.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.37%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.06%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	89.58%	92.98%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.63%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.00%	95.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.62%	94.45%
CHEMBL2535	P11166	Glucose transporter	86.22%	98.75%
CHEMBL240	Q12809	HERG	86.09%	89.76%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.47%	89.62%
CHEMBL261	P00915	Carbonic anhydrase I	84.37%	96.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.93%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.36%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.15%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	83.09%	95.93%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.76%	92.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.62%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.25%	99.23%

Plants that contains it

• Dactylicapnos torulosa

Cross-Links

• PubChem: 636481
• LOTUS: LTS0207971
• wikiData: Q105194621