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Nodulisporisteroid N

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 36061e33-d037-46a9-8933-f171d082816a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name methyl 3-[(3S,3aS,6S,7R,9bR)-3-acetyl-7-[(1R)-1,2-dihydroxyethyl]-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H36O5/c1-14(25)16-7-8-17-15-5-6-19(20(26)13-24)23(3,12-10-21(27)28-4)18(15)9-11-22(16,17)2/h16-17,19-20,24,26H,5-13H2,1-4H3/t16-,17+,19+,20+,22-,23-/m1/s1
InChI Key UTMLHIJEESKUJZ-BPWSWWHJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36O5
Molecular Weight 392.50 g/mol
Exact Mass 392.25627424 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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methyl 3-[(3S,3aS,6S,7R,9bR)-3-acetyl-7-[(1R)-1,2-dihydroxyethyl]-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
methyl 3-((3S,3aS,6S,7R,9bR)-3-acetyl-7-((1R)-1,2-dihydroxyethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta(a)naphthalen-6-yl)propanoate
RefChem:166372
CHEBI:211531

2D Structure

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2D Structure of Nodulisporisteroid N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 + 0.5468 54.68%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8732 87.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.8731 87.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.9421 94.21%
P-glycoprotein inhibitior - 0.5700 57.00%
P-glycoprotein substrate - 0.6119 61.19%
CYP3A4 substrate + 0.6636 66.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.6676 66.76%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.8728 87.28%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition - 0.7033 70.33%
CYP inhibitory promiscuity - 0.8663 86.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7219 72.19%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9557 95.57%
Skin irritation - 0.5795 57.95%
Skin corrosion - 0.9648 96.48%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6411 64.11%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7321 73.21%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7188 71.88%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7333 73.33%
Acute Oral Toxicity (c) III 0.5307 53.07%
Estrogen receptor binding + 0.6692 66.92%
Androgen receptor binding + 0.6751 67.51%
Thyroid receptor binding + 0.6122 61.22%
Glucocorticoid receptor binding + 0.8552 85.52%
Aromatase binding + 0.5721 57.21%
PPAR gamma - 0.6048 60.48%
Honey bee toxicity - 0.8228 82.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9876 98.76%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.73% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.31% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.50% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.28% 91.19%
CHEMBL2581 P07339 Cathepsin D 87.33% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.90% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.05% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.79% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.74% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.21% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.62% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.55% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.60% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.56% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.39% 95.89%
CHEMBL5028 O14672 ADAM10 81.43% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.33% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 81.27% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.72% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.48% 96.00%

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 139590295
LOTUS LTS0006853
wikiData Q105278880