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)
SMILES (Isomeric)
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	935 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)	156.00 Å²
XlogP	2.00
Atomic LogP (AlogP)	3.53
H-Bond Acceptor	10
H-Bond Donor	2
Rotatable Bonds	5

Synonyms

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Maitansine

Maitansina

35846-53-8

Maitansinum

NSC-153858

Maytansin

NSC 153858

CHEBI:6701

14083FR882

DTXSID00879995

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 (%)
Human Intestinal Absorption	+	0.9277	92.77%
Caco-2	-	0.8056	80.56%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5455	54.55%
OATP2B1 inhibitior	+	0.5794	57.94%
OATP1B1 inhibitior	+	0.8337	83.37%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9906	99.06%
P-glycoprotein inhibitior	+	0.8271	82.71%
P-glycoprotein substrate	+	0.7828	78.28%
CYP3A4 substrate	+	0.7464	74.64%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.9409	94.09%
CYP2C9 inhibition	-	0.8944	89.44%
CYP2C19 inhibition	-	0.8924	89.24%
CYP2D6 inhibition	-	0.9150	91.50%
CYP1A2 inhibition	-	0.9000	90.00%
CYP2C8 inhibition	+	0.6202	62.02%
CYP inhibitory promiscuity	-	0.8138	81.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7319	73.19%
Carcinogenicity (trinary)	Danger	0.4453	44.53%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9285	92.85%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7158	71.58%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8402	84.02%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7544	75.44%
Acute Oral Toxicity (c)	III	0.5724	57.24%
Estrogen receptor binding	+	0.8174	81.74%
Androgen receptor binding	+	0.7580	75.80%
Thyroid receptor binding	+	0.6555	65.55%
Glucocorticoid receptor binding	+	0.8134	81.34%
Aromatase binding	+	0.6969	69.69%
PPAR gamma	+	0.8093	80.93%
Honey bee toxicity	-	0.5796	57.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9806	98.06%

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