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Nodulisporic acid D2

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 cca87ff6-2346-4a6f-a0f5-43b238bc23af
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (2S,3R)-3-hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17(29),18,20,27-pentaen-8-yl]-2-methylpropanoic acid
SMILES (Canonical) CC(C(C1CC2(C3CCC4CC5=C(C4(C3(CCC2(O1)O)C)C)NC6=C5C=C7C(=C6)CC8C7=CC(OC8(C)C)(C)C)C)O)C(=O)O
SMILES (Isomeric) C[C@@H]([C@H]([C@@H]1C[C@]2([C@@H]3CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@]2(O1)O)C)C)NC6=C5C=C7C(=C6)C[C@H]8C7=CC(OC8(C)C)(C)C)C)O)C(=O)O
InChI InChI=1S/C38H51NO6/c1-19(32(41)42)30(40)28-18-36(7)29-10-9-21-15-24-23-16-22-20(13-26-25(22)17-33(2,3)45-34(26,4)5)14-27(23)39-31(24)37(21,8)35(29,6)11-12-38(36,43)44-28/h14,16-17,19,21,26,28-30,39-40,43H,9-13,15,18H2,1-8H3,(H,41,42)/t19-,21-,26-,28-,29+,30+,35-,36-,37+,38-/m0/s1
InChI Key BVXANUMPSJDELO-WOYQAOQOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H51NO6
Molecular Weight 617.80 g/mol
Exact Mass 617.37163835 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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CHEMBL502444

2D Structure

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2D Structure of Nodulisporic acid D2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.8042 80.42%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4838 48.38%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9540 95.40%
P-glycoprotein inhibitior + 0.7770 77.70%
P-glycoprotein substrate + 0.7100 71.00%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8567 85.67%
CYP2C9 inhibition - 0.8982 89.82%
CYP2C19 inhibition - 0.9054 90.54%
CYP2D6 inhibition - 0.9221 92.21%
CYP1A2 inhibition + 0.7527 75.27%
CYP2C8 inhibition + 0.6896 68.96%
CYP inhibitory promiscuity - 0.7026 70.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4659 46.59%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9270 92.70%
Skin irritation - 0.6771 67.71%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6324 63.24%
Human Ether-a-go-go-Related Gene inhibition - 0.5112 51.12%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8082 80.82%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7431 74.31%
Acute Oral Toxicity (c) III 0.5731 57.31%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.7474 74.74%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.7724 77.24%
Aromatase binding + 0.7277 72.77%
PPAR gamma + 0.6483 64.83%
Honey bee toxicity - 0.7422 74.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9846 98.46%

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 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.45% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.29% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.92% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.42% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.25% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.05% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.28% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.19% 97.31%
CHEMBL1937 Q92769 Histone deacetylase 2 89.14% 94.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.70% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.78% 91.19%
CHEMBL217 P14416 Dopamine D2 receptor 87.15% 95.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.16% 90.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.65% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.62% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.29% 93.04%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.27% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.92% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.87% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.16% 97.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.00% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.73% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.59% 94.23%
CHEMBL4302 P08183 P-glycoprotein 1 80.59% 92.98%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.43% 95.71%

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 11467686
LOTUS LTS0061746
wikiData Q77560027