PlantaeDB Logo
Login Sign-up

Naphthomycin E

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 92ee40a4-f82d-417e-8560-144bec743bdf
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (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-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
SMILES (Canonical) CC1C=CC=CC=C(C(=O)NC2=CC(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)C
SMILES (Isomeric) C[C@H]1/C=C/C=C\C=C(/C(=O)NC2=CC(=O)C3=C(C2=O)C=C(C(=C3C(=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)C)/C)O)C)\C
InChI InChI=1S/C40H47NO9/c1-21-11-9-8-10-12-24(4)40(50)41-30-19-33(45)34-29(39(30)49)18-27(7)38(48)35(34)37(47)26(6)17-25(5)36(46)23(3)14-16-28(42)15-13-22(2)32(44)20-31(21)43/h8-14,16-19,21,23,25,28,31,36,42-43,46,48H,15,20H2,1-7H3,(H,41,50)/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,31-,36-/m0/s1
InChI Key IFFKOSSIDVBUOW-RFMJUQBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H47NO9
Molecular Weight 685.80 g/mol
Exact Mass 685.32508208 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

Top
CHEMBL2172466

2D Structure

Top
2D Structure of Naphthomycin E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8488 84.88%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6006 60.06%
OATP2B1 inhibitior + 0.7239 72.39%
OATP1B1 inhibitior + 0.8382 83.82%
OATP1B3 inhibitior + 0.9430 94.30%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.7200 72.00%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.6776 67.76%
CYP2C9 inhibition - 0.7083 70.83%
CYP2C19 inhibition - 0.6538 65.38%
CYP2D6 inhibition - 0.8624 86.24%
CYP1A2 inhibition - 0.5634 56.34%
CYP2C8 inhibition + 0.6536 65.36%
CYP inhibitory promiscuity - 0.7296 72.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8940 89.40%
Carcinogenicity (trinary) Non-required 0.5503 55.03%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7996 79.96%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7624 76.24%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6233 62.33%
Acute Oral Toxicity (c) III 0.6228 62.28%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.7841 78.41%
Thyroid receptor binding + 0.6189 61.89%
Glucocorticoid receptor binding + 0.7623 76.23%
Aromatase binding + 0.5527 55.27%
PPAR gamma + 0.7282 72.82%
Honey bee toxicity - 0.7471 74.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9133 91.33%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 97.02% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.59% 95.56%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 95.44% 95.52%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.71% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.24% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.69% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.66% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.65% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.41% 85.14%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 90.79% 95.52%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.24% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 89.97% 95.92%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.40% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.61% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.37% 99.15%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 86.08% 97.90%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.57% 85.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.72% 96.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.53% 96.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.48% 90.08%
CHEMBL217 P14416 Dopamine D2 receptor 83.34% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.33% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.56% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.36% 93.04%
CHEMBL4208 P20618 Proteasome component C5 82.13% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 80.22% 96.00%

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 21768222
LOTUS LTS0003874
wikiData Q105112123