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Naphthomycin K

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 6f3e47af-dd25-402f-93f3-6711bb5c859a
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (7E,9R,10S,11S,12E,14S,16E,20S,21S,22Z,24E,26Z)-4,10,14,20,34-pentahydroxy-9-(hydroxymethyl)-3,7,11,17,21-pentamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone
SMILES (Canonical) CC1C=CC=CC=CC(=O)NC2=C(C3=C(C(=C(C(=C3)C)O)C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)CO)C)C(=O)C2=O)O
SMILES (Isomeric) C[C@H]1/C=C\C=C\C=C/C(=O)NC2=C(C3=C(C(=C(C(=C3)C)O)C(=O)/C(=C/[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)CO)/C)C(=O)C2=O)O
InChI InChI=1S/C39H45NO11/c1-20-10-8-6-7-9-11-30(45)40-33-37(49)27-17-24(5)36(48)32(31(27)38(50)39(33)51)35(47)23(4)16-25(19-41)34(46)22(3)13-15-26(42)14-12-21(2)29(44)18-28(20)43/h6-13,15-17,20,22,25-26,28,34,41-43,46,48-49H,14,18-19H2,1-5H3,(H,40,45)/b7-6+,10-8-,11-9-,15-13+,21-12+,23-16+/t20-,22-,25+,26-,28-,34-/m0/s1
InChI Key NDPMXTPKMIGGDH-VBRUNEHNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H45NO11
Molecular Weight 703.80 g/mol
Exact Mass 703.29926125 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 1

Synonyms

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(7E,9R,10S,11S,12E,14S,16E,20S,21S,22Z,24E,26Z)-4,10,14,20,34-Pentahydroxy-9-(hydroxymethyl)-3,7,11,17,21-pentamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone

2D Structure

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2D Structure of Naphthomycin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9851 98.51%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6518 65.18%
OATP2B1 inhibitior + 0.7212 72.12%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9578 95.78%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.7015 70.15%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.6895 68.95%
CYP2C9 inhibition - 0.8149 81.49%
CYP2C19 inhibition - 0.8066 80.66%
CYP2D6 inhibition - 0.9060 90.60%
CYP1A2 inhibition - 0.6161 61.61%
CYP2C8 inhibition + 0.6950 69.50%
CYP inhibitory promiscuity - 0.8426 84.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6655 66.55%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.7790 77.90%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5109 51.09%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7068 70.68%
Acute Oral Toxicity (c) III 0.6551 65.51%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.7629 76.29%
Thyroid receptor binding + 0.5994 59.94%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.5567 55.67%
PPAR gamma + 0.7264 72.64%
Honey bee toxicity - 0.7654 76.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8195 81.95%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.26% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 96.72% 94.75%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 94.35% 95.52%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.36% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.26% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.68% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.39% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.68% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.23% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.01% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.50% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.05% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.20% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.86% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.90% 89.34%
CHEMBL4530 P00488 Coagulation factor XIII 82.51% 96.00%
CHEMBL260 Q16539 MAP kinase p38 alpha 82.14% 97.78%
CHEMBL4208 P20618 Proteasome component C5 80.74% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.26% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 80.21% 94.73%

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 10556682
LOTUS LTS0230596
wikiData Q77503780