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C36H50ClN3O10

Table of Contents

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 43c595b9-0c6e-4c9a-8f5c-de96fdbfdeb0
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(18E)-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] 2-[methyl(2-methylpropanoyl)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)C)C)OC)(NC(=O)O2)O
SMILES (Isomeric) CC1C2CC(C(/C=C/C=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)C)C)OC)(NC(=O)O2)O
InChI InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/b13-11+,20-12?
InChI Key RJIVUFYDGYNSNE-OTVZMKTJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50ClN3O10
Molecular Weight 720.20 g/mol
Exact Mass 719.3184725 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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C36H50ClN3O10
Maytansine, N(2')-deacetyl-N(2')-(2-methyl-1-oxopropyl)-
C36-H50-Cl-N3-O10
NSC-165014
38997-10-3
Maytansine, N(2')-deacetyl-N(2')-(2-methyl-1-oxopropyl)- (9CI)
NSC165014

2D Structure

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2D Structure of C36H50ClN3O10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9401 94.01%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5605 56.05%
OATP2B1 inhibitior + 0.7148 71.48%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.8150 81.50%
P-glycoprotein substrate + 0.7802 78.02%
CYP3A4 substrate + 0.7430 74.30%
CYP2C9 substrate - 0.7923 79.23%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.9282 92.82%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.6258 62.58%
CYP inhibitory promiscuity - 0.7955 79.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.4357 43.57%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.7665 76.65%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6694 66.94%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8373 83.73%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7517 75.17%
Acute Oral Toxicity (c) III 0.5856 58.56%
Estrogen receptor binding + 0.8139 81.39%
Androgen receptor binding + 0.7674 76.74%
Thyroid receptor binding + 0.6405 64.05%
Glucocorticoid receptor binding + 0.8018 80.18%
Aromatase binding + 0.6932 69.32%
PPAR gamma + 0.7998 79.98%
Honey bee toxicity - 0.5926 59.26%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9869 98.69%

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%
CHEMBL261 P00915 Carbonic anhydrase I 97.66% 96.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.12% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.74% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 94.47% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.41% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.99% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.92% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.87% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.81% 94.00%
CHEMBL4208 P20618 Proteasome component C5 90.12% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.09% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.04% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.73% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.28% 94.75%
CHEMBL220 P22303 Acetylcholinesterase 87.75% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 87.67% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.36% 98.75%
CHEMBL2581 P07339 Cathepsin D 87.31% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.26% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.48% 96.47%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 84.81% 96.00%
CHEMBL2535 P11166 Glucose transporter 84.13% 98.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.93% 99.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.82% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.73% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.67% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.83% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.24% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.24% 97.09%

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 acuminata
Gymnosporia serrata

Cross-Links

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PubChem 54610539
NPASS NPC184350