Altromycin A

Details

• Internal ID: 18b3ad54-bbe5-4d05-9a1f-65bf840326f9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
• IUPAC Name: methyl 2-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)-2-[2-(2,3-dimethyloxiran-2-yl)-11-hydroxy-10-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-(methylamino)oxan-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-5-yl]-2-hydroxyacetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2(C)NC)C3=C(C4=C(C=C3)C(=O)C5=CC(=C6C(=O)C=C(OC6=C5C4=O)C7(C(O7)C)C)C(C8C(C(C(C(O8)C)O)OC)O)(C(=O)OC)O)O)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2(C)NC)C3=C(C4=C(C=C3)C(=O)C5=CC(=C6C(=O)C=C(OC6=C5C4=O)C7(C(O7)C)C)C(C8C(C(C(C(O8)C)O)OC)O)(C(=O)OC)O)O)C)OC)O
• InChI: InChI=1S/C46H57NO18/c1-17-33(49)26(57-8)15-29(61-17)64-41-19(3)60-27(16-44(41,5)47-7)21-11-12-22-30(36(21)52)37(53)31-23(35(22)51)13-24(32-25(48)14-28(63-39(31)32)45(6)20(4)65-45)46(56,43(55)59-10)42-38(54)40(58-9)34(50)18(2)62-42/h11-14,17-20,26-27,29,33-34,38,40-42,47,49-50,52,54,56H,15-16H2,1-10H3
• InChI Key: RQNWQOXKBDZHHK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₇NO₁₈
• Molecular Weight: 911.90 g/mol
• Exact Mass: 911.35756397 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 19
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7806	78.06%
Caco-2	-	0.8625	86.25%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Nucleus	0.6752	67.52%
OATP2B1 inhibitior	-	0.7100	71.00%
OATP1B1 inhibitior	+	0.8200	82.00%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9110	91.10%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.8421	84.21%
CYP3A4 substrate	+	0.7497	74.97%
CYP2C9 substrate	-	0.6206	62.06%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.5334	53.34%
CYP2C9 inhibition	-	0.8256	82.56%
CYP2C19 inhibition	-	0.8812	88.12%
CYP2D6 inhibition	-	0.8338	83.38%
CYP1A2 inhibition	-	0.6582	65.82%
CYP2C8 inhibition	+	0.7758	77.58%
CYP inhibitory promiscuity	-	0.7499	74.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5091	50.91%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.7905	79.05%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3881	38.81%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8734	87.34%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6369	63.69%
Acute Oral Toxicity (c)	III	0.3976	39.76%
Estrogen receptor binding	+	0.8146	81.46%
Androgen receptor binding	+	0.7540	75.40%
Thyroid receptor binding	+	0.6077	60.77%
Glucocorticoid receptor binding	+	0.7861	78.61%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.7975	79.75%
Honey bee toxicity	-	0.6451	64.51%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8681	86.81%

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	99.77%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.03%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.54%	95.89%
CHEMBL240	Q12809	HERG	94.40%	89.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.17%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.90%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.20%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.60%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.47%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.67%	92.88%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.66%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.39%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.55%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.14%	91.07%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.65%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.34%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.66%	85.14%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	86.14%	90.48%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.08%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.90%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.66%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.49%	91.24%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.84%	85.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.94%	96.90%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.11%	96.67%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.28%	96.21%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	81.22%	81.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14587894
• LOTUS: LTS0014188
• wikiData: Q105243453