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Stellettamide A

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 0d933ddb-498f-4c35-b9cd-ce960190f71d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2E,4S,7E)-N-[[(1S,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]methyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
SMILES (Canonical) CC(CCC=C(C)CCC=C(C)C)C=CC(=O)NCC1CC[N+]2(C1CCCC2)C
SMILES (Isomeric) C[C@@H](CC/C=C(\C)/CCC=C(C)C)/C=C/C(=O)NC[C@@H]1CC[N@+]2([C@@H]1CCCC2)C
InChI InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1
InChI Key IUUKDWXSYSAIGO-FECFPVQQSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H45N2O+
Molecular Weight 401.60 g/mol
Exact Mass 401.353189063 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.79
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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129744-24-7
Stellettamide-A
DTXSID601105192
(2E,4S,7E)-N-[[(1S,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]methyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
(1S,4S,8aR)-Octahydro-4-methyl-1-((((2E,4S,7E)-4,8,12-trimethyl-1-oxo-2,7,11-tridecatrien-1-yl)amino)methyl)indolizinium
(1S,4S,8aR)-Octahydro-4-methyl-1-[[[(2E,4S,7E)-4,8,12-trimethyl-1-oxo-2,7,11-tridecatrien-1-yl]amino]methyl]indolizinium
(2E,4S,7E)-N-(((1S,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl)methyl)-4,8,12-trimethyltrideca-2,7,11-trienamide
RefChem:905731
DTXCID601536868
(2E,7E)-N-(((1S,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl)methyl)-4,8,12-trimethyltrideca-2,7,11-trienamide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Stellettamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7017 70.17%
Caco-2 - 0.5773 57.73%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.3094 30.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8947 89.47%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9468 94.68%
P-glycoprotein inhibitior + 0.7083 70.83%
P-glycoprotein substrate + 0.5454 54.54%
CYP3A4 substrate + 0.6391 63.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.9877 98.77%
CYP2C9 inhibition - 0.8926 89.26%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.7638 76.38%
CYP1A2 inhibition - 0.8480 84.80%
CYP2C8 inhibition - 0.7519 75.19%
CYP inhibitory promiscuity - 0.9605 96.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6957 69.57%
Eye corrosion - 0.9733 97.33%
Eye irritation - 0.9539 95.39%
Skin irritation - 0.7392 73.92%
Skin corrosion - 0.7706 77.06%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7559 75.59%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8681 86.81%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8626 86.26%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.6961 69.61%
Thyroid receptor binding + 0.5702 57.02%
Glucocorticoid receptor binding + 0.5468 54.68%
Aromatase binding - 0.5221 52.21%
PPAR gamma + 0.5946 59.46%
Honey bee toxicity - 0.8318 83.18%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7680 76.80%

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
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.69% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.26% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.41% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.93% 89.34%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.77% 95.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.28% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.58% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.44% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.00% 90.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.60% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.24% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.07% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.16% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.84% 89.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.84% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.57% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.83% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.80% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.63% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.31% 95.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.30% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.03% 97.25%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.98% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.98% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 81.45% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.21% 98.05%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.61% 100.00%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 80.51% 95.72%

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 6441228
LOTUS LTS0250773
wikiData Q27149831