[(1R,2R,3R,11S,12S,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

Details

• Internal ID: 0835c960-82c7-419e-8e13-bb129882c1b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzazocines
• IUPAC Name: [(1R,2R,3R,11S,12S,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• InChI: InChI=1S/C40H45N3O10S/c1-17-10-22-11-24-19(3)43-25-14-50-39(47)40(23-13-27(48-6)26(45)12-21(23)8-9-41-40)15-54-38(32(43)31(42(24)5)28(22)33(46)34(17)49-7)30-29(25)37-36(51-16-52-37)18(2)35(30)53-20(4)44/h10,12-13,19,24-25,31-32,38,41,45-46H,8-9,11,14-16H2,1-7H3/t19-,24-,25-,31+,32+,38+,40+/m0/s1
• InChI Key: IDORIPOXLZVBMT-AEVXLQICSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₅N₃O₁₀S
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.28256581 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 14
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5638	56.38%
Caco-2	-	0.8093	80.93%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4806	48.06%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.8440	84.40%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9866	98.66%
P-glycoprotein inhibitior	+	0.7955	79.55%
P-glycoprotein substrate	+	0.7716	77.16%
CYP3A4 substrate	+	0.7250	72.50%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7424	74.24%
CYP3A4 inhibition	+	0.7361	73.61%
CYP2C9 inhibition	-	0.7191	71.91%
CYP2C19 inhibition	-	0.6478	64.78%
CYP2D6 inhibition	-	0.7556	75.56%
CYP1A2 inhibition	-	0.7925	79.25%
CYP2C8 inhibition	+	0.6980	69.80%
CYP inhibitory promiscuity	-	0.7336	73.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6050	60.50%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9257	92.57%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	+	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3664	36.64%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8521	85.21%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9107	91.07%
Acute Oral Toxicity (c)	III	0.5708	57.08%
Estrogen receptor binding	+	0.8442	84.42%
Androgen receptor binding	+	0.8534	85.34%
Thyroid receptor binding	+	0.5951	59.51%
Glucocorticoid receptor binding	+	0.8834	88.34%
Aromatase binding	+	0.7150	71.50%
PPAR gamma	+	0.8441	84.41%
Honey bee toxicity	-	0.6146	61.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9325	93.25%

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	99.28%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.60%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.15%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.40%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.09%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.79%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.06%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.05%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	89.91%	91.19%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.06%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.63%	89.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.90%	85.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.98%	95.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.85%	90.71%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	86.52%	95.71%
CHEMBL4208	P20618	Proteasome component C5	86.04%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.98%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.24%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	85.17%	95.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.98%	82.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.20%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.16%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.79%	89.62%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.53%	96.39%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.99%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104395
• LOTUS: LTS0070592
• wikiData: Q105111443