Malolactomycin B

Details

• Internal ID: 8701b39c-37a0-4efa-a52c-11a96620c10d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1CCC(C(C(CC(C(C(CC=C(C(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(=CCCCCCNC(=NC)NC)C)C)O)C)O)C)O)O)C)O
• SMILES (Isomeric): CC1CCC(C(C(CC(C(C(CC=C(C(C(C(=O)OC(C(C=CC=CC(C(C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)C/C(=C/CCCCCNC(=NC)NC)/C)C)O)C)O)C)O)O)C)O
• InChI: InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?
• InChI Key: XGOQJIDPITWMBQ-MBYNJCDZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₁₁N₃O₂₀
• Molecular Weight: 1230.60 g/mol
• Exact Mass: 1229.77609294 g/mol
• Topological Polar Surface Area (TPSA): 399.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 20
• H-Bond Donor: 16
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7203	72.03%
Caco-2	-	0.8604	86.04%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6635	66.35%
OATP2B1 inhibitior	-	0.8660	86.60%
OATP1B1 inhibitior	+	0.8099	80.99%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9564	95.64%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8546	85.46%
CYP3A4 substrate	+	0.7514	75.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.9149	91.49%
CYP2C9 inhibition	-	0.8158	81.58%
CYP2C19 inhibition	-	0.8191	81.91%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.8082	80.82%
CYP2C8 inhibition	+	0.8273	82.73%
CYP inhibitory promiscuity	-	0.9866	98.66%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6033	60.33%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.7280	72.80%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7839	78.39%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8139	81.39%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6430	64.30%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	+	0.7711	77.11%
Androgen receptor binding	+	0.7136	71.36%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.7922	79.22%
Aromatase binding	+	0.5473	54.73%
PPAR gamma	+	0.8254	82.54%
Honey bee toxicity	-	0.5859	58.59%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.6860	68.60%

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	99.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.96%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.41%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.10%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.01%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.54%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.73%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.69%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.37%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.67%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.01%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.41%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.51%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.42%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.12%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.72%	96.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.22%	94.23%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.00%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.38%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.32%	93.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.26%	94.97%
CHEMBL5028	O14672	ADAM10	81.82%	97.50%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.68%	92.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.02%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586922
• LOTUS: LTS0102364
• wikiData: Q77517504