15-Methoxyansamitocin P-3

Details

• Internal ID: 819c7109-b85c-4424-9bdb-cd8beab4bcc4
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
• InChI: InChI=1S/C33H45ClN2O10/c1-17(2)30(38)45-25-15-26(37)36(6)21-13-20(14-22(41-7)27(21)34)28(43-9)18(3)11-10-12-24(42-8)33(40)16-23(44-31(39)35-33)19(4)29-32(25,5)46-29/h10-14,17,19,23-25,28-29,40H,15-16H2,1-9H3,(H,35,39)/b12-10+,18-11+/t19-,23+,24-,25+,28?,29+,32+,33+/m1/s1
• InChI Key: HCVXCBYLIZAAEV-XXGGWIJGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₅ClN₂O₁₀
• Molecular Weight: 665.20 g/mol
• Exact Mass: 664.2762733 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 2.50

Synonyms

• 15-MA-P3
• 117860-08-9
• Maytansine, 2'-de(acetylmethylamino)-15-methoxy-2'-methyl-
• DTXSID10151936
• ((1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03,5)hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-methylpropanoate
• [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
• RefChem:78842
• DTXCID0074427
• CHEMBL444188
• SCHEMBL15691929
• HCVXCBYLIZAAEV-XXGGWIJGSA-N
• (1~4~S,1~6~S,2R,3~2~S,3~3~S,4S,10E,12E,14R)-8~6~-Chloro-1~4~-hydroxy-8~5~,9,14-trimethoxy-2,3~3~,7,10-tetramethyl-1~2~,6-dioxo-7-aza-1(6,4)-[1,3]oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl 2-methylpropanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.52%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.48%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.27%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.31%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	89.60%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.71%	97.14%
CHEMBL261	P00915	Carbonic anhydrase I	88.44%	96.76%
CHEMBL4208	P20618	Proteasome component C5	87.40%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.20%	97.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.92%	92.62%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.73%	99.09%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	85.72%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.66%	96.47%
CHEMBL2535	P11166	Glucose transporter	84.51%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	84.25%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.11%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.87%	89.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.49%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.20%	98.75%

Plants that contains it

• Isotheciastrum subdiversiforme

Cross-Links

• PubChem: 44559789
• LOTUS: LTS0132418
• wikiData: Q83018476