PlantaeDB Logo
Login Sign-up

Nodulisporic acid D3

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

Top
Internal ID 0785e58b-2a8b-47e5-89b1-92a67905c899
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2E,4E)-5-[(10S,17S,18S,22S,23R,26S)-7,7,9,9,17,18,22-heptamethyl-21-oxo-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) CC(=CC=CC1(C2CCC3CC4=C(C3(C2(CCC1=O)C)C)NC5=C4C=C6C(=C5)CC7C6=CC(OC7(C)C)(C)C)C)C(=O)O
SMILES (Isomeric) C/C(=C\C=C\[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CCC1=O)C)C)NC5=C4C=C6C(=C5)C[C@H]7C6=CC(OC7(C)C)(C)C)C)/C(=O)O
InChI InChI=1S/C38H47NO4/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/h9-10,14,17,19-20,23,28,30,39H,11-13,15-16,18H2,1-8H3,(H,41,42)/b14-9+,21-10+/t23-,28-,30-,36-,37-,38+/m0/s1
InChI Key XCPHFIHPQDNWJO-NHHJTVBZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C38H47NO4
Molecular Weight 581.80 g/mol
Exact Mass 581.35050898 g/mol
Topological Polar Surface Area (TPSA) 79.40 Ų
XlogP 7.00
Atomic LogP (AlogP) 8.11
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
CHEMBL509735

2D Structure

Top
2D Structure of Nodulisporic acid D3

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 - 0.8038 80.38%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7209 72.09%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.8732 87.32%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9910 99.10%
P-glycoprotein inhibitior + 0.8577 85.77%
P-glycoprotein substrate + 0.5980 59.80%
CYP3A4 substrate + 0.7038 70.38%
CYP2C9 substrate - 0.8056 80.56%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.6753 67.53%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.8581 85.81%
CYP2D6 inhibition - 0.9057 90.57%
CYP1A2 inhibition + 0.7644 76.44%
CYP2C8 inhibition + 0.7255 72.55%
CYP inhibitory promiscuity - 0.6619 66.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5142 51.42%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7004 70.04%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4435 44.35%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.8016 80.16%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7540 75.40%
Acute Oral Toxicity (c) III 0.5910 59.10%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding + 0.6847 68.47%
Glucocorticoid receptor binding + 0.8214 82.14%
Aromatase binding + 0.7496 74.96%
PPAR gamma + 0.6349 63.49%
Honey bee toxicity - 0.7734 77.34%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9959 99.59%

Targets

Top

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 98.77% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.71% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 97.10% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 95.15% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.47% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.03% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 92.27% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.74% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.37% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.38% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.05% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.14% 95.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.84% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.50% 80.96%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.75% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.44% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 87.36% 92.97%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.37% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.85% 90.17%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.74% 90.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.62% 91.71%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.03% 96.39%
CHEMBL1907 P15144 Aminopeptidase N 81.99% 93.31%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.01% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.22% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.17% 93.00%
CHEMBL2820 P03951 Coagulation factor XI 80.09% 95.29%

Plants that contains it

Top
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

Top
PubChem 11307760
LOTUS LTS0002504
wikiData Q105325302