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Naphthomycin 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 fedc325b-5b61-4731-ab35-4403a7408beb
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name methyl (2R)-2-acetamido-3-[[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H56N2O12S/c1-23-13-11-10-12-14-26(4)45(58)48-38-42(56)32-20-29(7)41(55)37(36(32)43(57)44(38)61-22-33(46(59)60-9)47-30(8)49)40(54)28(6)19-27(5)39(53)25(3)16-18-31(50)17-15-24(2)35(52)21-34(23)51/h10-16,18-20,23,25,27,31,33-34,39,50-51,53,55H,17,21-22H2,1-9H3,(H,47,49)(H,48,58)/b12-10-,13-11+,18-16+,24-15+,26-14-,28-19+/t23-,25-,27-,31-,33-,34-,39-/m0/s1
InChI Key PHYCYDGQUYYBOJ-MRMPJBOISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H56N2O12S
Molecular Weight 861.00 g/mol
Exact Mass 860.35539640 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.86
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Naphthomycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9467 94.67%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6970 69.70%
OATP2B1 inhibitior + 0.5737 57.37%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior + 0.9288 92.88%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7626 76.26%
P-glycoprotein substrate + 0.8304 83.04%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8766 87.66%
CYP3A4 inhibition + 0.5262 52.62%
CYP2C9 inhibition - 0.6140 61.40%
CYP2C19 inhibition - 0.5641 56.41%
CYP2D6 inhibition - 0.8854 88.54%
CYP1A2 inhibition - 0.6239 62.39%
CYP2C8 inhibition + 0.7831 78.31%
CYP inhibitory promiscuity + 0.5786 57.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5642 56.42%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.7815 78.15%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5493 54.93%
Human Ether-a-go-go-Related Gene inhibition - 0.3962 39.62%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6461 64.61%
skin sensitisation - 0.8642 86.42%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5120 51.20%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.8368 83.68%
Androgen receptor binding + 0.7946 79.46%
Thyroid receptor binding + 0.6203 62.03%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.6084 60.84%
PPAR gamma + 0.7435 74.35%
Honey bee toxicity - 0.6512 65.12%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9677 96.77%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.17% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.22% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 94.20% 95.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.90% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.34% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.22% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.07% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.99% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.27% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.04% 99.23%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.69% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.40% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.03% 97.21%
CHEMBL259 P32245 Melanocortin receptor 4 88.81% 95.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.52% 97.28%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.40% 99.15%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.94% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.83% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.80% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.77% 96.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.98% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.60% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 85.48% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.09% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.67% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.47% 96.90%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.34% 85.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.63% 97.33%
CHEMBL2535 P11166 Glucose transporter 80.87% 98.75%

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 21768223
LOTUS LTS0079965
wikiData Q77569572