Specumycin B1

Details

• Internal ID: 31d0e37b-d4d5-4121-b04b-e549589178a6
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-6,9-dihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)C)O)N)OC(CC(C)O)OC(C)CO
• SMILES (Isomeric): C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)C)O)N)OC(CC(C)O)OC(C)CO
• InChI: InChI=1S/C34H43NO12/c1-15(37)9-25(44-16(2)14-36)47-33-17(3)45-26(11-22(33)35)46-24-13-34(42,18(4)38)12-19-10-21-29(31(40)27(19)24)32(41)28-20(30(21)39)7-6-8-23(28)43-5/h6-8,10,15-17,22,24-26,33,36-37,40,42H,9,11-14,35H2,1-5H3/t15?,16?,17-,22-,24-,25?,26-,33+,34-/m0/s1
• InChI Key: KJLPFHCXNJUKKV-XHQZDOBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₃NO₁₂
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.27852581 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7408	74.08%
Caco-2	-	0.8490	84.90%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Nucleus	0.6639	66.39%
OATP2B1 inhibitior	-	0.5883	58.83%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9260	92.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8279	82.79%
P-glycoprotein inhibitior	+	0.6820	68.20%
P-glycoprotein substrate	+	0.9071	90.71%
CYP3A4 substrate	+	0.7202	72.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8218	82.18%
CYP3A4 inhibition	-	0.5894	58.94%
CYP2C9 inhibition	-	0.8602	86.02%
CYP2C19 inhibition	-	0.8722	87.22%
CYP2D6 inhibition	-	0.8927	89.27%
CYP1A2 inhibition	-	0.6368	63.68%
CYP2C8 inhibition	+	0.4562	45.62%
CYP inhibitory promiscuity	-	0.7616	76.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6098	60.98%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9334	93.34%
Skin irritation	-	0.8053	80.53%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4378	43.78%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6696	66.96%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8064	80.64%
Acute Oral Toxicity (c)	III	0.5067	50.67%
Estrogen receptor binding	+	0.8577	85.77%
Androgen receptor binding	+	0.8097	80.97%
Thyroid receptor binding	+	0.5231	52.31%
Glucocorticoid receptor binding	+	0.8439	84.39%
Aromatase binding	+	0.7435	74.35%
PPAR gamma	+	0.7935	79.35%
Honey bee toxicity	-	0.6862	68.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8132	81.32%

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	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.22%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.24%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.20%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.36%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.32%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.71%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.25%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.81%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.07%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.93%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.70%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.23%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.96%	92.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.86%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.54%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.76%	97.25%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.24%	83.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.75%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	85.62%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	85.35%	91.19%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.31%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.25%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.76%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.69%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.53%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.03%	95.93%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.72%	96.86%
CHEMBL2535	P11166	Glucose transporter	82.53%	98.75%
CHEMBL251	P29274	Adenosine A2a receptor	81.91%	94.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.05%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.05%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.39%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.07%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684669
• LOTUS: LTS0115496
• wikiData: Q105141884