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Omphalotin 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 6c7d0660-0da0-4189-a6dc-28051484f90f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,4S,7S,10S,13S,19S,22S,28S,31S,37R,45R)-7-butan-2-yl-31-[(2S)-butan-2-yl]-25,38,45-trihydroxy-22-[(2R)-3-hydroxybutan-2-yl]-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-triene-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H115N13O17/c1-26-39(11)49-60(90)76(21)52(38(9)10)63(93)77(22)51(37(7)8)61(91)72(17)33-46(84)74(19)55(68(15,16)97)65(95)79(24)54(41(13)42(14)83)64(94)80(25)66(96)57(87)70-48(35(3)4)59(89)78(23)53(40(12)27-2)62(92)73(18)34-47(85)81-45(58(88)75(20)50(36(5)6)56(86)71-49)32-69(98)43-30-28-29-31-44(43)82(99)67(69)81/h28-31,35-42,45,48-55,66-67,83,96-99H,26-27,32-34H2,1-25H3,(H,70,87)(H,71,86)/t39?,40-,41-,42?,45-,48-,49-,50-,51-,52-,53-,54-,55+,66?,67+,69+/m0/s1
InChI Key AQUXETDXUGAKJQ-UTCVAVSRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C69H115N13O17
Molecular Weight 1398.70 g/mol
Exact Mass 1397.85338925 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 0.15
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Omphalotin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9161 91.61%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.4794 47.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8240 82.40%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9354 93.54%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8328 83.28%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8145 81.45%
CYP3A4 inhibition - 0.8617 86.17%
CYP2C9 inhibition - 0.7312 73.12%
CYP2C19 inhibition - 0.6991 69.91%
CYP2D6 inhibition - 0.8755 87.55%
CYP1A2 inhibition - 0.8191 81.91%
CYP2C8 inhibition + 0.7439 74.39%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5502 55.02%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6512 65.12%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8339 83.39%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7773 77.73%
Acute Oral Toxicity (c) III 0.5997 59.97%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding + 0.7590 75.90%
Thyroid receptor binding + 0.7208 72.08%
Glucocorticoid receptor binding + 0.7713 77.13%
Aromatase binding + 0.6696 66.96%
PPAR gamma + 0.8192 81.92%
Honey bee toxicity - 0.7245 72.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7272 72.72%

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
CHEMBL2581 P07339 Cathepsin D 99.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.18% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.22% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.90% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.64% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.15% 97.79%
CHEMBL204 P00734 Thrombin 90.04% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL4208 P20618 Proteasome component C5 89.84% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.05% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.59% 97.14%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.28% 93.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.18% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.37% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.68% 100.00%
CHEMBL1949 P62937 Cyclophilin A 83.61% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.04% 99.23%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 81.71% 93.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.29% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.09% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.89% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.50% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139583119
LOTUS LTS0094276
wikiData Q75053030