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Spirotoamide 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 8dba9df4-422d-4b63-bc86-660a20825061
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name (2E,4E)-10-[(2R,3S,4R,6R,8S,10S,11S)-4,10-dihydroxy-2,3,11-trimethyl-1-oxaspiro[5.5]undecan-8-yl]-4-ethyl-8-(hydroxymethyl)undeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H47NO5/c1-6-21(10-11-26(28)32)8-7-9-22(16-29)12-17(2)23-13-24(30)19(4)27(14-23)15-25(31)18(3)20(5)33-27/h8,10-11,17-20,22-25,29-31H,6-7,9,12-16H2,1-5H3,(H2,28,32)/b11-10+,21-8+/t17?,18-,19+,20-,22?,23+,24+,25-,27-/m1/s1
InChI Key PHXYBYWODHKWQV-JIYSBJGMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H47NO5
Molecular Weight 465.70 g/mol
Exact Mass 465.34542360 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Spirotoamide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9783 97.83%
Caco-2 - 0.7167 71.67%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5502 55.02%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8710 87.10%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.7804 78.04%
P-glycoprotein inhibitior - 0.5528 55.28%
P-glycoprotein substrate + 0.7085 70.85%
CYP3A4 substrate + 0.6645 66.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition + 0.6188 61.88%
CYP2C9 inhibition - 0.8191 81.91%
CYP2C19 inhibition - 0.7714 77.14%
CYP2D6 inhibition - 0.8954 89.54%
CYP1A2 inhibition - 0.7907 79.07%
CYP2C8 inhibition + 0.4526 45.26%
CYP inhibitory promiscuity - 0.8442 84.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5912 59.12%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9745 97.45%
Skin irritation - 0.7053 70.53%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7089 70.89%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5198 51.98%
skin sensitisation - 0.8562 85.62%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7932 79.32%
Acute Oral Toxicity (c) III 0.6463 64.63%
Estrogen receptor binding + 0.6707 67.07%
Androgen receptor binding + 0.5982 59.82%
Thyroid receptor binding + 0.5231 52.31%
Glucocorticoid receptor binding + 0.5780 57.80%
Aromatase binding + 0.6068 60.68%
PPAR gamma + 0.5249 52.49%
Honey bee toxicity - 0.8080 80.80%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8180 81.80%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.78% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.91% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.36% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.52% 95.58%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 93.35% 97.47%
CHEMBL299 P17252 Protein kinase C alpha 93.16% 98.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.68% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.86% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.68% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.54% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.45% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.27% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.06% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.55% 93.56%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.68% 87.16%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.94% 91.07%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.51% 80.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.86% 95.52%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.67% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 82.96% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.90% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.55% 94.45%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.50% 96.03%
CHEMBL226 P30542 Adenosine A1 receptor 81.35% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.50% 95.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.49% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.29% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.17% 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 139589428
LOTUS LTS0172958
wikiData Q105209291