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Naphthomycin B

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 bcbd1beb-3a42-4821-8630-e0b511279ff4
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name 31-chloro-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-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=CC(=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)Cl
SMILES (Isomeric) CC1C=CC=CC=CC(=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)Cl
InChI InChI=1S/C39H44ClNO9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19H2,1-6H3,(H,41,45)
InChI Key PGLCKEFYXCGUGA-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C39H44ClNO9
Molecular Weight 706.20 g/mol
Exact Mass 705.2704597 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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SCHEMBL29537808
SCHEMBL29884011

2D Structure

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2D Structure of Naphthomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.8419 84.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6772 67.72%
OATP2B1 inhibitior + 0.7223 72.23%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7386 73.86%
P-glycoprotein substrate + 0.6616 66.16%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8715 87.15%
CYP3A4 inhibition - 0.5510 55.10%
CYP2C9 inhibition - 0.6576 65.76%
CYP2C19 inhibition - 0.5631 56.31%
CYP2D6 inhibition - 0.8676 86.76%
CYP1A2 inhibition - 0.5240 52.40%
CYP2C8 inhibition + 0.7068 70.68%
CYP inhibitory promiscuity - 0.5391 53.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7358 73.58%
Carcinogenicity (trinary) Non-required 0.4459 44.59%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7028 70.28%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8482 84.82%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7014 70.14%
Acute Oral Toxicity (c) III 0.5975 59.75%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.7792 77.92%
Thyroid receptor binding + 0.6262 62.62%
Glucocorticoid receptor binding + 0.7611 76.11%
Aromatase binding + 0.5747 57.47%
PPAR gamma + 0.7477 74.77%
Honey bee toxicity - 0.7259 72.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9700 97.00%

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 99.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.55% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.75% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 96.55% 94.75%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 96.46% 95.52%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.18% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.86% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.66% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.52% 93.03%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.69% 88.84%
CHEMBL217 P14416 Dopamine D2 receptor 89.64% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.49% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.61% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.00% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.40% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.17% 85.11%
CHEMBL4208 P20618 Proteasome component C5 86.82% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 86.30% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.58% 96.09%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.85% 95.34%
CHEMBL260 Q16539 MAP kinase p38 alpha 83.71% 97.78%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.38% 86.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.55% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.62% 96.90%
CHEMBL5145 P15056 Serine/threonine-protein kinase B-raf 81.56% 97.90%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.40% 91.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.01% 99.23%

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 73698824
LOTUS LTS0117845
wikiData Q104194680