PlantaeDB Logo
Login Sign-up

Omphalotin D

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

Top
Internal ID cbde9f68-9ad0-4ddc-907a-2add59db780e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [22-(3-acetyloxybutan-2-yl)-7,31-di(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-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-trien-25-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)
InChI Key LZXREDXOPNVYFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C73H119N13O18
Molecular Weight 1466.80 g/mol
Exact Mass 1465.87960400 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 19
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Omphalotin D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8639 86.39%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6308 63.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.8285 82.85%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 0.5873 58.73%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.7541 75.41%
CYP2C19 inhibition - 0.7658 76.58%
CYP2D6 inhibition - 0.8864 88.64%
CYP1A2 inhibition - 0.8028 80.28%
CYP2C8 inhibition + 0.7496 74.96%
CYP inhibitory promiscuity - 0.9200 92.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6889 68.89%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6083 60.83%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5350 53.50%
Acute Oral Toxicity (c) III 0.6004 60.04%
Estrogen receptor binding + 0.7304 73.04%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding + 0.7081 70.81%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding + 0.6994 69.94%
PPAR gamma + 0.8180 81.80%
Honey bee toxicity - 0.6894 68.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7738 77.38%

Targets

Top

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 99.46% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.63% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.50% 91.11%
CHEMBL204 P00734 Thrombin 93.98% 96.01%
CHEMBL2996 Q05655 Protein kinase C delta 93.12% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.02% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.77% 95.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 92.20% 93.65%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.90% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.77% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.42% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 88.84% 98.59%
CHEMBL4208 P20618 Proteasome component C5 88.03% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.59% 96.31%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.34% 92.68%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.85% 97.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.27% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.12% 99.23%
CHEMBL5028 O14672 ADAM10 83.22% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.12% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.34% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.54% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.41% 90.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.39% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.18% 89.00%

Plants that contains it

Top
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

Top
PubChem 22954532
LOTUS LTS0017001
wikiData Q77562992