Betaclamycin B

Details

• Internal ID: b5562c9c-d1b5-4999-be16-fb134a3b1f7c
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: 7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES (Canonical): CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
• SMILES (Isomeric): CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
• InChI: InChI=1S/C40H49NO15/c1-7-40(49)14-24(28-31(38(40)48)35(47)29-30(34(28)46)33(45)27-18(32(29)44)9-8-10-20(27)42)54-25-11-19(41(5)6)36(16(3)50-25)55-26-13-22-37(17(4)51-26)56-39-23(53-22)12-21(43)15(2)52-39/h8-10,15-17,19,22-26,36-39,42,46-49H,7,11-14H2,1-6H3
• InChI Key: GOYNNCPGHOBFCK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₉NO₁₅
• Molecular Weight: 783.80 g/mol
• Exact Mass: 783.31021986 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 16
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• 143413-62-1
• 7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• (7R-(7alpha,8beta,10beta))-10-(((2''',3''-Anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-heoxpyranosyl)oxy)-8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-5,12-naphthacenedione
• 5,12-Naphthacenedione, 10-(((2''',3''-anhydro)-O-3,6-dideoxy-alpha-L-erythro-hexopyranos-4-ulos-1-yl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-heoxpyranosyl)oxy)-8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-, (7R-(7alpha,8beta,10beta))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6720	67.20%
Caco-2	-	0.8687	86.87%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4323	43.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8406	84.06%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4752	47.52%
P-glycoprotein inhibitior	+	0.7468	74.68%
P-glycoprotein substrate	+	0.8343	83.43%
CYP3A4 substrate	+	0.7364	73.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8268	82.68%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.8698	86.98%
CYP2C19 inhibition	-	0.8849	88.49%
CYP2D6 inhibition	-	0.8473	84.73%
CYP1A2 inhibition	-	0.5620	56.20%
CYP2C8 inhibition	+	0.5399	53.99%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	+	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4891	48.91%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8951	89.51%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6864	68.64%
Acute Oral Toxicity (c)	III	0.4676	46.76%
Estrogen receptor binding	+	0.8651	86.51%
Androgen receptor binding	+	0.7734	77.34%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8282	82.82%
Aromatase binding	+	0.7917	79.17%
PPAR gamma	+	0.7961	79.61%
Honey bee toxicity	-	0.6766	67.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9115	91.15%

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	99.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.68%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.53%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.18%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.57%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.26%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.83%	95.64%
CHEMBL2996	Q05655	Protein kinase C delta	89.63%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.37%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	88.80%	96.37%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.97%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.86%	83.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.78%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.46%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.26%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.57%	94.00%
CHEMBL4208	P20618	Proteasome component C5	83.16%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.69%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.48%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.65%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3081867
• LOTUS: LTS0148261
• wikiData: Q105107124