Maytansine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	3e4b95af-76c0-4582-a207-d50c0e440b03
Taxonomy	Phenylpropanoids and polyketides > Macrolactams
IUPAC Name	[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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] (2S)-2-[acetyl(methyl)amino]propanoate
SMILES (Canonical)	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O
SMILES (Isomeric)	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O
InChI	InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
InChI Key	WKPWGQKGSOKKOO-RSFHAFMBSA-N
Popularity	831 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₆ClN₃O₁₀
Molecular Weight	692.20 g/mol
Exact Mass	691.2871724 g/mol
Topological Polar Surface Area (TPSA)	157.00 Å²
XlogP	2.00

Synonyms

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Maitansine

Maitansina

Maytansine [USAN]

Maitansinum

NSC-153858

35846-53-8

NSC 153858

Maitansine [INN]

Maytansin

CHEBI:6701

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.52%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.81%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.46%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL261	P00915	Carbonic anhydrase I	92.94%	96.76%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.21%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.53%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	90.04%	91.19%
CHEMBL1914	P06276	Butyrylcholinesterase	89.88%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.85%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.04%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.56%	94.75%
CHEMBL4208	P20618	Proteasome component C5	88.29%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.31%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.55%	96.90%
CHEMBL217	P14416	Dopamine D2 receptor	85.46%	95.62%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	85.10%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.68%	96.77%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.07%	91.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.71%	89.50%
CHEMBL2535	P11166	Glucose transporter	81.95%	98.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.74%	98.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.58%	85.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Gymnosporia diversifolia

Gymnosporia serrata

Maytenus phyllanthoides

Putterlickia verrucosa