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Naphthomycinoside

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 38b3ae3c-048b-4807-a1bb-eb7f7c5bb45c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
IUPAC Name (2E,4S,5S,6S,7E,9S,11E,15S,16S,17E,19Z,21Z)-23-[[3-chloro-1,6-dihydroxy-7-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynaphthalen-2-yl]amino]-5,9,15-trihydroxy-2,4,6,12,16-pentamethyl-13,23-dioxotricosa-2,7,11,17,19,21-hexaenoic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C(=C(C3=C2C=C(C(=C3)C)O)O)NC(=O)C=CC=CC=CC(C)C(CC(=O)C(=CCC(C=CC(C)C(C(C)C=C(C)C(=O)O)O)O)C)O)Cl)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C3=C2C=C(C(=C3)C)O)O)NC(=O)/C=C\C=C/C=C/[C@H](C)[C@H](CC(=O)/C(=C/C[C@@H](/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\C)/C(=O)O)O)O)/C)O)Cl)O)O)O
InChI InChI=1S/C45H58ClNO14/c1-22(33(50)21-34(51)23(2)14-16-29(48)17-15-24(3)38(53)26(5)18-27(6)44(58)59)12-10-8-9-11-13-35(52)47-37-36(46)43(31-20-32(49)25(4)19-30(31)40(37)55)61-45-42(57)41(56)39(54)28(7)60-45/h8-15,17-20,22,24,26,28-29,33,38-39,41-42,45,48-50,53-57H,16,21H2,1-7H3,(H,47,52)(H,58,59)/b9-8-,12-10+,13-11-,17-15+,23-14+,27-18+/t22-,24-,26-,28-,29-,33-,38-,39+,41+,42+,45-/m0/s1
InChI Key VQWNHRGKFQAPGU-SJEHKEGLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H58ClNO14
Molecular Weight 872.40 g/mol
Exact Mass 871.3545832 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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CHEMBL4127284

2D Structure

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2D Structure of Naphthomycinoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8134 81.34%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4314 43.14%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8168 81.68%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.9446 94.46%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9699 96.99%
P-glycoprotein inhibitior + 0.7413 74.13%
P-glycoprotein substrate + 0.6899 68.99%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.8026 80.26%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7544 75.44%
CYP2C9 inhibition - 0.7690 76.90%
CYP2C19 inhibition - 0.6983 69.83%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8189 81.89%
CYP2C8 inhibition + 0.8081 80.81%
CYP inhibitory promiscuity - 0.5287 52.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7968 79.68%
Carcinogenicity (trinary) Danger 0.5012 50.12%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7988 79.88%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5572 55.72%
skin sensitisation - 0.8513 85.13%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8827 88.27%
Acute Oral Toxicity (c) III 0.6349 63.49%
Estrogen receptor binding + 0.7918 79.18%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.6256 62.56%
Glucocorticoid receptor binding + 0.7061 70.61%
Aromatase binding + 0.5742 57.42%
PPAR gamma + 0.7661 76.61%
Honey bee toxicity - 0.7118 71.18%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6227 62.27%
Fish aquatic toxicity + 0.9920 99.20%

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 99.84% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 98.57% 94.73%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.34% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.68% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.00% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.32% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.41% 89.62%
CHEMBL1951 P21397 Monoamine oxidase A 89.53% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.08% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.20% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.83% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.67% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.15% 97.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.81% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.77% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.77% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.29% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.42% 96.90%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.17% 94.80%

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 132606957
LOTUS LTS0115170
wikiData Q105291557