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Ansamitocinoside P-2

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 a15f8f1c-faac-4492-92d0-7792022823d4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides
IUPAC Name [(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-8,23-dioxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/b10-8-,17-9-/t18-,22+,23?,24-,25+,29?,30?,31?,32+,33?,35+,36+/m1/s1
InChI Key BTDUKKIERMMEAH-BKTHIDDHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H49ClN2O14
Molecular Weight 769.20 g/mol
Exact Mass 768.2872319 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.25
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ansamitocinoside P-2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8896 88.96%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4400 44.00%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9625 96.25%
P-glycoprotein inhibitior + 0.7590 75.90%
P-glycoprotein substrate + 0.7548 75.48%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.8254 82.54%
CYP2C9 inhibition - 0.7697 76.97%
CYP2C19 inhibition - 0.7562 75.62%
CYP2D6 inhibition - 0.8648 86.48%
CYP1A2 inhibition - 0.8032 80.32%
CYP2C8 inhibition + 0.7186 71.86%
CYP inhibitory promiscuity - 0.8723 87.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.4969 49.69%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6952 69.52%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5513 55.13%
skin sensitisation - 0.8315 83.15%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7065 70.65%
Acute Oral Toxicity (c) III 0.5803 58.03%
Estrogen receptor binding + 0.8261 82.61%
Androgen receptor binding + 0.7026 70.26%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.7843 78.43%
Aromatase binding + 0.6354 63.54%
PPAR gamma + 0.7855 78.55%
Honey bee toxicity - 0.6128 61.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9890 98.90%

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 99.68% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.98% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.59% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.71% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.79% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.48% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.89% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.58% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.20% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.18% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 91.89% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.05% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.38% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.38% 96.90%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.36% 96.21%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.28% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.65% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.02% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.49% 94.80%
CHEMBL2581 P07339 Cathepsin D 82.38% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.43% 99.17%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.27% 96.00%
CHEMBL1871 P10275 Androgen Receptor 80.86% 96.43%
CHEMBL4208 P20618 Proteasome component C5 80.53% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.31% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 80.13% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 139586340
LOTUS LTS0106659
wikiData Q77504555