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1alpha-Methoxycephalostatin 1

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 83397301-4c0b-4cbd-be45-d292a36298e9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H76N2O11/c1-26-32-14-15-33-30-13-11-29-17-38-45(46(64-9)50(29,7)35(30)19-41(60)52(32,33)25-65-54(26)42(61)22-47(3,4)67-54)57-37-16-28-10-12-31-34(49(28,6)21-39(37)56-38)18-40(59)51(8)36(31)20-44-53(51,63)27(2)55(66-44)43(62)23-48(5,24-58)68-55/h15,20,26-32,34-35,40,42-44,46,58-59,61-63H,10-14,16-19,21-25H2,1-9H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,40+,42+,43+,44-,46-,48-,49-,50-,51+,52?,53+,54?,55?/m0/s1
InChI Key HJTADJIVGZRTHF-YKZDJOJRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H76N2O11
Molecular Weight 941.20 g/mol
Exact Mass 940.54491124 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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211050-18-9

2D Structure

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2D Structure of 1alpha-Methoxycephalostatin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9472 94.72%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5507 55.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8212 82.12%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9401 94.01%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.7733 77.33%
CYP3A4 substrate + 0.7554 75.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8875 88.75%
CYP2C9 inhibition - 0.8352 83.52%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition - 0.7139 71.39%
CYP2C8 inhibition + 0.8139 81.39%
CYP inhibitory promiscuity - 0.6423 64.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5151 51.51%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7334 73.34%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7293 72.93%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8639 86.39%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.7778 77.78%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.7728 77.28%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.8088 80.88%
Honey bee toxicity - 0.6287 62.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8285 82.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.31% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.98% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.28% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.98% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.39% 92.62%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 89.32% 98.46%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.84% 89.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.23% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.39% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.54% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.94% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.37% 96.95%
CHEMBL204 P00734 Thrombin 83.97% 96.01%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.91% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.85% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.74% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.36% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.09% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.30% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.82% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.82% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.56% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%
CHEMBL1871 P10275 Androgen Receptor 80.42% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.05% 92.94%

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 3083527
LOTUS LTS0060429
wikiData Q105109761