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Nodulisporic Acid A1

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 bcd7c277-a8b8-43b5-935e-9c4aa784d5b8
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (E)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31S)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H53NO7/c1-20(2)32-35(46)30-29-24(27-19-38(4,5)51-39(6,7)31(27)34(29)45)17-25-26-16-22-11-12-28-40(8,42(22,10)36(26)44(32)33(25)30)13-14-43(49)41(28,9)18-23(50-43)15-21(3)37(47)48/h15,17,19,22-23,28,31-32,34,45,49H,1,11-14,16,18H2,2-10H3,(H,47,48)/b21-15+/t22-,23+,28+,31+,32-,34+,40-,41-,42+,43-/m0/s1
InChI Key ISIUAWYGRFWXQR-DKNYIOSXSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C43H53NO7
Molecular Weight 695.90 g/mol
Exact Mass 695.38220303 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 7.74
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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(E)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31S)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid
(E)-3-((3S,4S,7S,9S,11S,12R,15S,26R,27S,31S)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo(16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32)dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl)-2-methylprop-2-enoic acid
RefChem:166346
163120-04-5
CHEMBL98206
SCHEMBL34461851
CHEBI:206110

2D Structure

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2D Structure of Nodulisporic Acid A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9516 95.16%
Caco-2 - 0.8274 82.74%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6585 65.85%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior + 0.8992 89.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7838 78.38%
P-glycoprotein substrate + 0.7179 71.79%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 0.5945 59.45%
CYP2D6 substrate - 0.8872 88.72%
CYP3A4 inhibition - 0.6540 65.40%
CYP2C9 inhibition - 0.8402 84.02%
CYP2C19 inhibition - 0.8152 81.52%
CYP2D6 inhibition - 0.8778 87.78%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8148 81.48%
CYP inhibitory promiscuity - 0.8414 84.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4325 43.25%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.7364 73.64%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition - 0.4736 47.36%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8265 82.65%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5742 57.42%
Acute Oral Toxicity (c) III 0.5447 54.47%
Estrogen receptor binding + 0.7760 77.60%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding + 0.5518 55.18%
Glucocorticoid receptor binding + 0.7475 74.75%
Aromatase binding + 0.7016 70.16%
PPAR gamma + 0.7121 71.21%
Honey bee toxicity - 0.6694 66.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9945 99.45%

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 98.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.03% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.30% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 93.59% 97.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.02% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.02% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.71% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.58% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 87.82% 95.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.30% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 87.11% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.85% 85.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.06% 97.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.61% 93.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.46% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 80.92% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.73% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.43% 80.00%

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 10723360
LOTUS LTS0187709
wikiData Q77479340