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Nodulisporic acid D

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 99e75a98-daee-4e5d-8780-dd84cd15745a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2E,4E)-5-[(10S,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H49NO4/c1-21(33(41)42)10-9-14-36(6)30-12-11-23-18-26-25-19-24-22(16-28-27(24)20-34(2,3)43-35(28,4)5)17-29(25)39-32(26)38(23,8)37(30,7)15-13-31(36)40/h9-10,14,17,19-20,23,28,30-31,39-40H,11-13,15-16,18H2,1-8H3,(H,41,42)/b14-9+,21-10+/t23-,28-,30-,31-,36-,37-,38+/m0/s1
InChI Key CQCRWLOGUOKQCD-FOWVSSDISA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C38H49NO4
Molecular Weight 583.80 g/mol
Exact Mass 583.36615904 g/mol
Topological Polar Surface Area (TPSA) 82.60 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.91
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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(2E,4E)-5-[(10S,17S,18S,21S,22S,23R,26S)-21-Hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
(2E,4E)-5-((10S,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo(14.11.0.02,14.04,12.05,10.017,26.018,23)heptacosa-1(16),2(14),3,5,12-pentaen-22-yl)-2-methylpenta-2,4-dienoic acid
RefChem:166354
204205-60-7
CHEMBL443627
SCHEMBL3119536
CHEBI:221469

2D Structure

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2D Structure of Nodulisporic acid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.7982 79.82%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6591 65.91%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.8474 84.74%
P-glycoprotein substrate + 0.6446 64.46%
CYP3A4 substrate + 0.7057 70.57%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8824 88.24%
CYP3A4 inhibition - 0.7002 70.02%
CYP2C9 inhibition - 0.8885 88.85%
CYP2C19 inhibition - 0.8847 88.47%
CYP2D6 inhibition - 0.9135 91.35%
CYP1A2 inhibition + 0.7739 77.39%
CYP2C8 inhibition + 0.6707 67.07%
CYP inhibitory promiscuity - 0.6726 67.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5054 50.54%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.6842 68.42%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3702 37.02%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5623 56.23%
skin sensitisation - 0.7942 79.42%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7671 76.71%
Acute Oral Toxicity (c) III 0.5928 59.28%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.6679 66.79%
Glucocorticoid receptor binding + 0.8215 82.15%
Aromatase binding + 0.7589 75.89%
PPAR gamma + 0.6332 63.32%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9918 99.18%

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 98.15% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.01% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.86% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.72% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 92.46% 95.62%
CHEMBL340 P08684 Cytochrome P450 3A4 91.42% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.36% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.52% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 87.78% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.49% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 86.93% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.86% 94.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.34% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.23% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.74% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 83.32% 94.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.17% 94.80%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.42% 97.28%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.06% 90.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.65% 100.00%

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 11421897
LOTUS LTS0233538
wikiData Q77505648