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Naphthomycin D

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 a4bd5934-7824-4030-96a2-d5986707c3d5
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20,34-pentahydroxy-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(34)-decaene-6,18,28,31,32-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H47NO10/c1-20-11-9-8-10-12-23(4)40(51)41-33-37(48)28-18-26(7)36(47)32(31(28)38(49)39(33)50)35(46)25(6)17-24(5)34(45)22(3)14-16-27(42)15-13-21(2)30(44)19-29(20)43/h8-14,16-18,20,22,24,27,29,34,42-43,45,47-48H,15,19H2,1-7H3,(H,41,51)/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,34-/m0/s1
InChI Key ZXLHPLMVMGZDLN-WBHHTQAESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C40H47NO10
Molecular Weight 701.80 g/mol
Exact Mass 701.31999670 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 0

Synonyms

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CHEMBL2172465
ACon0_000263

2D Structure

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2D Structure of Naphthomycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.8470 84.70%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5865 58.65%
OATP2B1 inhibitior + 0.7229 72.29%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9596 95.96%
P-glycoprotein inhibitior + 0.7331 73.31%
P-glycoprotein substrate + 0.7038 70.38%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.7521 75.21%
CYP2C9 inhibition - 0.7972 79.72%
CYP2C19 inhibition - 0.7561 75.61%
CYP2D6 inhibition - 0.8705 87.05%
CYP1A2 inhibition - 0.6373 63.73%
CYP2C8 inhibition + 0.6656 66.56%
CYP inhibitory promiscuity - 0.8718 87.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5784 57.84%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7836 78.36%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7466 74.66%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8509 85.09%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5473 54.73%
Acute Oral Toxicity (c) III 0.6078 60.78%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.7444 74.44%
Thyroid receptor binding + 0.6106 61.06%
Glucocorticoid receptor binding + 0.7650 76.50%
Aromatase binding + 0.5731 57.31%
PPAR gamma + 0.7262 72.62%
Honey bee toxicity - 0.7393 73.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9034 90.34%

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 98.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.19% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.60% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.18% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.20% 90.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 93.63% 95.52%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.22% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.34% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.08% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.63% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 86.77% 97.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.25% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.19% 95.64%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.92% 85.11%
CHEMBL325 Q13547 Histone deacetylase 1 85.03% 95.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.72% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.70% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.25% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.19% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.16% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.03% 96.38%
CHEMBL4530 P00488 Coagulation factor XIII 80.98% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.92% 93.04%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.92% 97.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.54% 94.80%
CHEMBL217 P14416 Dopamine D2 receptor 80.34% 95.62%

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 21768221
LOTUS LTS0173400
wikiData Q77563506