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Naphthomycin N

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 197b4f97-d675-46eb-a7e9-0c4faad7da86
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (9S,10S,11S,14S,20S,21S)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-31-[2-[[(9S,10S,11S,14S,20S,21S)-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]ethylamino]-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=C(C(=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)NCCSC4=C5C(=O)C6=C(C4=O)C(=C(C(=C6)C)O)C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC(C(C=CC=CC=C(C(=O)N5)C)C)O)C)O)C)O)C)C)C
SMILES (Isomeric) C[C@H]1C=CC=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=C[C@@H]([C@H]([C@H](C=C[C@H](CC=C(C(=O)C[C@@H]1O)C)O)C)O)C)C)O)C)NCCSC4=C5C(=O)C6=C(C4=O)C(=C(C(=C6)C)O)C(=O)C(=C[C@@H]([C@H]([C@H](C=C[C@H](CC=C(C(=O)C[C@@H]([C@H](C=CC=CC=C(C(=O)N5)C)C)O)C)O)C)O)C)C)C
InChI InChI=1S/C82H97N3O18S/c1-41-21-17-15-19-23-47(7)81(102)84-68-67(78(100)63-57(76(68)98)37-53(13)74(96)65(63)72(94)51(11)35-49(9)70(92)45(5)27-31-55(86)29-25-43(3)61(90)39-59(41)88)83-33-34-104-80-69-77(99)58-38-54(14)75(97)66(64(58)79(80)101)73(95)52(12)36-50(10)71(93)46(6)28-32-56(87)30-26-44(4)62(91)40-60(89)42(2)22-18-16-20-24-48(8)82(103)85-69/h15-28,31-32,35-38,41-42,45-46,49-50,55-56,59-60,70-71,83,86-89,92-93,96-97H,29-30,33-34,39-40H2,1-14H3,(H,84,102)(H,85,103)/t41-,42-,45-,46-,49-,50-,55-,56-,59-,60-,70-,71-/m0/s1
InChI Key VYEVYPKXBMGTHG-MUUWKGFGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C82H97N3O18S
Molecular Weight 1444.70 g/mol
Exact Mass 1443.64878443 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP 12.30
Atomic LogP (AlogP) 10.24
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Naphthomycin N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8985 89.85%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6763 67.63%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.9724 97.24%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.8316 83.16%
CYP3A4 substrate + 0.7289 72.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition + 0.6383 63.83%
CYP2C9 inhibition - 0.7001 70.01%
CYP2C19 inhibition - 0.6248 62.48%
CYP2D6 inhibition - 0.8648 86.48%
CYP1A2 inhibition - 0.7377 73.77%
CYP2C8 inhibition + 0.7721 77.21%
CYP inhibitory promiscuity - 0.6393 63.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7673 76.73%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis + 0.6430 64.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7511 75.11%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8518 85.18%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4716 47.16%
Acute Oral Toxicity (c) III 0.6392 63.92%
Estrogen receptor binding + 0.6941 69.41%
Androgen receptor binding + 0.7758 77.58%
Thyroid receptor binding + 0.6940 69.40%
Glucocorticoid receptor binding + 0.7388 73.88%
Aromatase binding + 0.6485 64.85%
PPAR gamma + 0.7884 78.84%
Honey bee toxicity - 0.7024 70.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9343 93.43%

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 98.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 96.65% 95.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.72% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.63% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.31% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.13% 95.56%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 90.93% 97.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.24% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.66% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.94% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.75% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.58% 100.00%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.45% 83.14%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.91% 88.84%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.77% 99.15%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.49% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.35% 94.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.34% 91.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.08% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.96% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.44% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.02% 96.38%
CHEMBL260 Q16539 MAP kinase p38 alpha 82.98% 97.78%
CHEMBL226 P30542 Adenosine A1 receptor 82.96% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.92% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.24% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.09% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.99% 94.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 81.53% 81.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.22% 96.77%
CHEMBL4530 P00488 Coagulation factor XIII 80.64% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.11% 85.00%

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 139585163
LOTUS LTS0089810
wikiData Q77385018