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Nodulisporic Acid A4

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 fa031877-3725-42f8-a999-d761da73313d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H55NO6/c1-21(2)33-36(47)31-30-24(27-20-39(4,5)50-40(6,7)32(27)35(30)46)19-25-26-18-23-13-14-28-41(8,16-11-12-22(3)38(48)49)29(45)15-17-42(28,9)43(23,10)37(26)44(33)34(25)31/h12,19-20,23,28-29,32-33,35,45-46H,1,11,13-18H2,2-10H3,(H,48,49)/b22-12+/t23-,28-,29-,32+,33-,35+,41-,42-,43+/m0/s1
InChI Key RQRLQCQHVHFUJZ-QGLQQYJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H55NO6
Molecular Weight 681.90 g/mol
Exact Mass 681.40293847 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 8.41
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpent-2-enoic acid
Nodulispate a4
(2E)-5-((3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo(13.13.1.0,.0,.0,.0,.0,.0,)nonacosa-2(14),15(29),16,18,25-pentaen-8-yl)-2-methylpent-2-enoate
(2E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-Dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-(prop-1-en-2-yl)-21-oxa-1-azaoctacyclo[13.13.1.0,.0,.0,.0,.0,.0,]nonacosa-2(14),15(29),16,18,25-pentaen-8-yl]-2-methylpent-2-enoate
(E)-5-((3S,4S,7S,8S,9R,12S,23R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo(13.13.1.02,14.03,12.04,9.017,25.018,23.026,29)nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl)-2-methylpent-2-enoic acid
Nodulispic acid a4
RefChem:166349
CHEMBL501143
SCHEMBL34461852
CHEBI:207059

2D Structure

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2D Structure of Nodulisporic Acid A4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9388 93.88%
Caco-2 - 0.8222 82.22%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6685 66.85%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.9013 90.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9456 94.56%
P-glycoprotein inhibitior + 0.7773 77.73%
P-glycoprotein substrate + 0.7085 70.85%
CYP3A4 substrate + 0.7282 72.82%
CYP2C9 substrate + 0.6077 60.77%
CYP2D6 substrate - 0.8966 89.66%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.8153 81.53%
CYP2D6 inhibition - 0.8851 88.51%
CYP1A2 inhibition - 0.5330 53.30%
CYP2C8 inhibition + 0.7973 79.73%
CYP inhibitory promiscuity - 0.7578 75.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4271 42.71%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.7367 73.67%
Skin corrosion - 0.9229 92.29%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5117 51.17%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7739 77.39%
Acute Oral Toxicity (c) III 0.5500 55.00%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding + 0.5599 55.99%
Glucocorticoid receptor binding + 0.7748 77.48%
Aromatase binding + 0.7119 71.19%
PPAR gamma + 0.7044 70.44%
Honey bee toxicity - 0.7062 70.62%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9947 99.47%

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 98.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.02% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.00% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.77% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.71% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.79% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.18% 93.40%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.92% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.51% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 87.21% 97.05%
CHEMBL1914 P06276 Butyrylcholinesterase 86.79% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.99% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 84.31% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.80% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.72% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.66% 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 11169896
LOTUS LTS0158207
wikiData Q105243529