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Tolypocladin F

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 f0fcfca8-1834-4a29-ac63-3a992437b382
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-16-hydroxy-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-9-yl]-3-methylbutane-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51NO7/c1-19(2)16-26-43-28-30(33(5,6)44-26)42-25-13-14-34(7)35(8)21(12-15-36(34,41)37(25)31(28)45-37)18-22-27-20(17-24(39)32(3,4)40)10-9-11-23(27)38-29(22)35/h9-11,16,21,24-26,28,30-31,38-41H,12-15,17-18H2,1-8H3/t21-,24-,25-,26-,28+,30-,31+,34+,35+,36-,37-/m0/s1
InChI Key ROKFXXIZDLLGMP-LDVZNYFHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51NO7
Molecular Weight 621.80 g/mol
Exact Mass 621.36655297 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL4564275

2D Structure

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2D Structure of Tolypocladin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.8063 80.63%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.4033 40.33%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9674 96.74%
P-glycoprotein inhibitior + 0.7673 76.73%
P-glycoprotein substrate + 0.7557 75.57%
CYP3A4 substrate + 0.7255 72.55%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition - 0.7845 78.45%
CYP2C9 inhibition - 0.8024 80.24%
CYP2C19 inhibition - 0.7874 78.74%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition + 0.5473 54.73%
CYP2C8 inhibition + 0.7531 75.31%
CYP inhibitory promiscuity - 0.7675 76.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5466 54.66%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7100 71.00%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6919 69.19%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5554 55.54%
Acute Oral Toxicity (c) III 0.5251 52.51%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.5754 57.54%
Glucocorticoid receptor binding + 0.7759 77.59%
Aromatase binding + 0.7733 77.33%
PPAR gamma + 0.6955 69.55%
Honey bee toxicity - 0.6860 68.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9851 98.51%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.25% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 96.27% 95.93%
CHEMBL233 P35372 Mu opioid receptor 95.32% 97.93%
CHEMBL1902 P62942 FK506-binding protein 1A 93.23% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.42% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.06% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.50% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.21% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL1914 P06276 Butyrylcholinesterase 88.40% 95.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.17% 85.31%
CHEMBL3920 Q04759 Protein kinase C theta 87.16% 97.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.92% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.91% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.72% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 86.23% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.11% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.96% 97.50%
CHEMBL2535 P11166 Glucose transporter 84.30% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.28% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.36% 92.62%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.85% 98.05%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.81% 94.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.44% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.39% 93.04%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.00% 94.23%
CHEMBL5028 O14672 ADAM10 81.07% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.26% 97.28%

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 145720794
LOTUS LTS0164006
wikiData Q105242274