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Delstaphisagrine

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 9c5b53e9-cd9e-4c8f-89ee-e39afdbcae3a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(2R,3R,5S,6S,8R,9R,10S,13S,17R)-8-acetyloxy-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41NO8/c1-6-28-11-25(12-29)8-7-18(32)27-16-9-15-17(33-4)10-26(36-14(3)31,19(16)21(15)35-13(2)30)20(24(27)28)22(34-5)23(25)27/h15-24,29,32H,6-12H2,1-5H3/t15-,16+,17-,18?,19+,20-,21?,22?,23+,24-,25-,26+,27?/m0/s1
InChI Key XIMWMDPBJNUFIA-OUCOTGBISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO8
Molecular Weight 507.60 g/mol
Exact Mass 507.28321727 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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NSC624753
NSC-624753

2D Structure

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2D Structure of Delstaphisagrine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8019 80.19%
Caco-2 - 0.7011 70.11%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6048 60.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8992 89.92%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4831 48.31%
P-glycoprotein inhibitior - 0.6089 60.89%
P-glycoprotein substrate + 0.6130 61.30%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7345 73.45%
CYP3A4 inhibition - 0.8186 81.86%
CYP2C9 inhibition - 0.8978 89.78%
CYP2C19 inhibition - 0.9176 91.76%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.9038 90.38%
CYP2C8 inhibition + 0.5082 50.82%
CYP inhibitory promiscuity - 0.9653 96.53%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6099 60.99%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7014 70.14%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5339 53.39%
skin sensitisation - 0.8837 88.37%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6161 61.61%
Acute Oral Toxicity (c) III 0.4551 45.51%
Estrogen receptor binding + 0.7726 77.26%
Androgen receptor binding + 0.7068 70.68%
Thyroid receptor binding + 0.5453 54.53%
Glucocorticoid receptor binding + 0.5398 53.98%
Aromatase binding + 0.6610 66.10%
PPAR gamma + 0.7033 70.33%
Honey bee toxicity - 0.7140 71.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5137 51.37%
Fish aquatic toxicity - 0.6018 60.18%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.26% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.81% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.56% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 93.48% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 93.01% 91.19%
CHEMBL204 P00734 Thrombin 92.71% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 88.82% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.79% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.78% 91.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.57% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.76% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.32% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.11% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.87% 97.28%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.57% 97.29%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 85.81% 98.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.79% 93.03%
CHEMBL2581 P07339 Cathepsin D 84.84% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.84% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 84.51% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.33% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.15% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.50% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.33% 97.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.02% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.82% 92.62%
CHEMBL1871 P10275 Androgen Receptor 82.65% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.39% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.38% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.13% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 80.41% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.30% 93.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.17% 90.24%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.07% 95.52%

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.
Delphinium staphisagria

Cross-Links

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PubChem 54608648
LOTUS LTS0268417
wikiData Q104397726