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Normaytansine

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 94287b58-65f1-4d10-b819-c728a97c3646
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(1S,2R,3R,5S,6R,16E,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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/C33H44ClN3O10/c1-17-10-9-11-25(44-8)33(42)16-24(45-31(41)36-33)18(2)29-32(5,47-29)26(46-30(40)19(3)37(6)20(4)38)15-27(39)35-22-13-21(12-17)14-23(43-7)28(22)34/h9-11,13-14,18-19,24-26,29,42H,12,15-16H2,1-8H3,(H,35,39)(H,36,41)/b11-9-,17-10+/t18-,19+,24+,25-,26-,29-,32+,33+/m1/s1
InChI Key QIAMMRXWXJOQDD-CYMIYYMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44ClN3O10
Molecular Weight 678.20 g/mol
Exact Mass 677.2715223 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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Maytansine, 22-demethyl-
75983-74-3

2D Structure

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2D Structure of Normaytansine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9351 93.51%
Caco-2 - 0.8181 81.81%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5064 50.64%
OATP2B1 inhibitior + 0.7218 72.18%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.8172 81.72%
P-glycoprotein substrate + 0.7599 75.99%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate - 0.7923 79.23%
CYP2D6 substrate - 0.8516 85.16%
CYP3A4 inhibition - 0.9412 94.12%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.8789 87.89%
CYP2D6 inhibition - 0.9118 91.18%
CYP1A2 inhibition - 0.8890 88.90%
CYP2C8 inhibition + 0.6797 67.97%
CYP inhibitory promiscuity - 0.7820 78.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7219 72.19%
Carcinogenicity (trinary) Danger 0.4504 45.04%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.7655 76.55%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6879 68.79%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6581 65.81%
Acute Oral Toxicity (c) III 0.5696 56.96%
Estrogen receptor binding + 0.8382 83.82%
Androgen receptor binding + 0.7561 75.61%
Thyroid receptor binding + 0.6648 66.48%
Glucocorticoid receptor binding + 0.8063 80.63%
Aromatase binding + 0.6904 69.04%
PPAR gamma + 0.7956 79.56%
Honey bee toxicity - 0.5720 57.20%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9782 97.82%

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 99.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.58% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.04% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.78% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 94.27% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 92.85% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.50% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.91% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.19% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.77% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.68% 96.21%
CHEMBL261 P00915 Carbonic anhydrase I 88.81% 96.76%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.35% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.91% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.13% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.04% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.26% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 84.46% 83.82%
CHEMBL2820 P03951 Coagulation factor XI 84.34% 95.29%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.29% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.69% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.36% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.27% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.44% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.39% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.24% 93.03%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.24% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.98% 94.80%

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 buchananii

Cross-Links

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PubChem 71300408
LOTUS LTS0035752
wikiData Q105221277