PlantaeDB Logo
Login Sign-up

Omphalotin H

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 cd7d31eb-36ec-4f43-b128-1b7fcb5cb825
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)-22-[(2R)-3-acetyloxybutan-2-yl]-7-butan-2-yl-31-[(2S)-butan-2-yl]-38,45-dihydroxy-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/C73H119N13O19/c1-28-41(11)53-64(95)80(23)56(40(9)10)67(98)81(24)55(39(7)8)65(96)76(19)35-50(89)78(21)59(72(17,18)101)69(100)83(26)58(43(13)44(14)104-45(15)87)68(99)84(27)70(105-46(16)88)61(92)74-52(37(3)4)63(94)82(25)57(42(12)29-2)66(97)77(20)36-51(90)85-49(62(93)79(22)54(38(5)6)60(91)75-53)34-73(102)47-32-30-31-33-48(47)86(103)71(73)85/h30-33,37-44,49,52-59,70-71,101-103H,28-29,34-36H2,1-27H3,(H,74,92)(H,75,91)/t41?,42-,43-,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70?,71+,73+/m0/s1
InChI Key CHMDQEABSSULKV-MVSLCHIYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C73H119N13O19
Molecular Weight 1482.80 g/mol
Exact Mass 1481.87451862 g/mol
Topological Polar Surface Area (TPSA) 378.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 20
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Omphalotin H

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9051 90.51%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.5894 58.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8131 81.31%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9287 92.87%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.8377 83.77%
CYP3A4 substrate + 0.7379 73.79%
CYP2C9 substrate - 0.5885 58.85%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8476 84.76%
CYP2C9 inhibition - 0.6635 66.35%
CYP2C19 inhibition - 0.6608 66.08%
CYP2D6 inhibition - 0.8731 87.31%
CYP1A2 inhibition - 0.8013 80.13%
CYP2C8 inhibition + 0.7693 76.93%
CYP inhibitory promiscuity - 0.8630 86.30%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5493 54.93%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6695 66.95%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6117 61.17%
skin sensitisation - 0.8403 84.03%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6149 61.49%
Acute Oral Toxicity (c) III 0.5795 57.95%
Estrogen receptor binding + 0.7095 70.95%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.7197 71.97%
Glucocorticoid receptor binding + 0.7850 78.50%
Aromatase binding + 0.7085 70.85%
PPAR gamma + 0.8275 82.75%
Honey bee toxicity - 0.6804 68.04%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8225 82.25%

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
CHEMBL2581 P07339 Cathepsin D 99.14% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.67% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.09% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 92.73% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.09% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.93% 93.65%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.93% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.54% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.65% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 87.59% 98.59%
CHEMBL204 P00734 Thrombin 87.37% 96.01%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.47% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.70% 99.23%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.51% 96.31%
CHEMBL4208 P20618 Proteasome component C5 83.41% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.37% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.62% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.74% 91.07%

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 139585530
LOTUS LTS0231760
wikiData Q77424553