Clostomicin D

Details

• Internal ID: 84c6ba59-50c0-4fe4-9739-77432b51b4bd
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [6-[[(4Z,6Z,10Z,14Z,16Z)-2-acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
• InChI: InChI=1S/C53H74Cl2O18/c1-13-30-22-26(6)33(57)18-16-15-17-31(23-68-52-47(67-12)42(61)35(29(9)69-52)40(59)41(60)36-32(14-2)37(54)43(62)38(55)39(36)58)50(66)70-34(28(8)56)20-19-25(5)21-27(7)46(30)71-51-45(64)44(63)48(53(10,11)73-51)72-49(65)24(3)4/h15-17,19,21-22,24,29-30,33-35,40,42,44-48,51-52,57-59,61-64H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-
• InChI Key: PACCFRQWWUTQDP-JCXAYPELSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₄Cl₂O₁₈
• Molecular Weight: 1070.00 g/mol
• Exact Mass: 1068.4252209 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.08
• H-Bond Acceptor: 18
• H-Bond Donor: 7
• Rotatable Bonds: 14

Synonyms

• CHEBI:199224
• [6-[[(4Z,6Z,10Z,14Z,16Z)-2-acetyl-17-[[5-[2-(3,5-dichloro-2-ethyl-4,6-dihydroxyphenyl)-1-hydroxy-2-oxoethyl]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9059	90.59%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7375	73.75%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.7930	79.30%
OATP1B3 inhibitior	+	0.8975	89.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9648	96.48%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.8120	81.20%
CYP3A4 substrate	+	0.7555	75.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8861	88.61%
CYP3A4 inhibition	-	0.8524	85.24%
CYP2C9 inhibition	-	0.6773	67.73%
CYP2C19 inhibition	-	0.6389	63.89%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	-	0.7016	70.16%
CYP2C8 inhibition	+	0.8547	85.47%
CYP inhibitory promiscuity	-	0.6699	66.99%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8477	84.77%
Carcinogenicity (trinary)	Non-required	0.5537	55.37%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.7383	73.83%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7568	75.68%
Micronuclear	-	0.6208	62.08%
Hepatotoxicity	+	0.6073	60.73%
skin sensitisation	-	0.7750	77.50%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7862	78.62%
Acute Oral Toxicity (c)	III	0.6331	63.31%
Estrogen receptor binding	+	0.7983	79.83%
Androgen receptor binding	+	0.7599	75.99%
Thyroid receptor binding	+	0.6727	67.27%
Glucocorticoid receptor binding	+	0.7807	78.07%
Aromatase binding	+	0.6156	61.56%
PPAR gamma	+	0.8173	81.73%
Honey bee toxicity	-	0.6199	61.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9849	98.49%

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	99.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.44%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.18%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	95.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.55%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.06%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.18%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.85%	91.07%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.27%	89.05%
CHEMBL204	P00734	Thrombin	90.23%	96.01%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.43%	99.15%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.36%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.66%	90.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.65%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.43%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.31%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.15%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.45%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.27%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.85%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.33%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.67%	99.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.14%	88.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.35%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.01%	94.42%
CHEMBL5255	O00206	Toll-like receptor 4	82.94%	92.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.44%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.12%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583638
• LOTUS: LTS0257327
• wikiData: Q75064902