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Nodulisporic Acid C1

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 d8f6ec81-5832-4f53-91f3-fe8719d60bcf
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (E)-3-[(2S,3S,6S,8S,10S,11R,14S,25R,26S)-6,26-dihydroxy-2,3,10,22,22,24,24-heptamethyl-28-(3-methylbut-2-enyl)-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylprop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H57NO6/c1-22(2)11-13-26-32-27(30-21-38(4,5)50-39(6,7)33(30)35(32)45)19-28-29-18-24-12-14-31-40(8,42(24,10)36(29)44-34(26)28)15-16-43(48)41(31,9)20-25(49-43)17-23(3)37(46)47/h11,17,19,21,24-25,31,33,35,44-45,48H,12-16,18,20H2,1-10H3,(H,46,47)/b23-17+/t24-,25+,31+,33+,35+,40-,41-,42+,43-/m0/s1
InChI Key MCGZCRGDIAILMI-RPELRLKOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H57NO6
Molecular Weight 683.90 g/mol
Exact Mass 683.41858854 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 8.47
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL449823
(E)-3-[(2S,3S,6S,8S,10S,11R,14S,25R,26S)-6,26-dihydroxy-2,3,10,22,22,24,24-heptamethyl-28-(3-methylbut-2-enyl)-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylprop-2-enoic acid

2D Structure

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2D Structure of Nodulisporic Acid C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.8232 82.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6262 62.62%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9811 98.11%
P-glycoprotein inhibitior + 0.8109 81.09%
P-glycoprotein substrate + 0.7201 72.01%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8800 88.00%
CYP3A4 inhibition - 0.6531 65.31%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.8919 89.19%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition + 0.7609 76.09%
CYP2C8 inhibition + 0.8204 82.04%
CYP inhibitory promiscuity - 0.6233 62.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4946 49.46%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.6827 68.27%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition - 0.5382 53.82%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8091 80.91%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7387 73.87%
Acute Oral Toxicity (c) III 0.5020 50.20%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.6043 60.43%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.7304 73.04%
PPAR gamma + 0.6982 69.82%
Honey bee toxicity - 0.7210 72.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9909 99.09%

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 98.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.91% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.82% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.20% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.28% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 90.28% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.10% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.85% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.77% 95.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.75% 97.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.64% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.70% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.20% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.06% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 82.49% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.46% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.00% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.93% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.49% 96.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.21% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.88% 97.05%

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 11735092
LOTUS LTS0201168
wikiData Q77569933