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Stenophylline 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 297a41d6-220f-4164-81ed-36f92da651b1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (Z)-4-[(1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-13-[(Z)-3-carboxybut-2-enyl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CC1CCC2C(C3C(CN2C1)C4CC56C(C4C(C3O)(CC=C(C)C(=O)O)O)C(CC7C5(CCC(C7(O6)O)(CC=C(C)C(=O)O)O)C)O)C
SMILES (Isomeric) C[C@H]1CC[C@H]2[C@@H]([C@@H]3[C@@H](CN2C1)[C@@H]4CC56[C@H](C4[C@@]([C@@H]3O)(C/C=C(/C)\C(=O)O)O)[C@@H](CC7[C@@]5(CC[C@]([C@]7(O6)O)(C/C=C(/C)\C(=O)O)O)C)O)C
InChI InChI=1S/C37H55NO10/c1-18-6-7-24-21(4)27-23(17-38(24)16-18)22-15-36-29(28(22)35(46,30(27)40)11-9-20(3)32(43)44)25(39)14-26-33(36,5)12-13-34(45,37(26,47)48-36)10-8-19(2)31(41)42/h8-9,18,21-30,39-40,45-47H,6-7,10-17H2,1-5H3,(H,41,42)(H,43,44)/b19-8-,20-9-/t18-,21-,22-,23-,24-,25+,26?,27+,28?,29-,30+,33-,34-,35+,36?,37-/m0/s1
InChI Key NQQDXUQABFCHGS-HQSXMINWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H55NO10
Molecular Weight 673.80 g/mol
Exact Mass 673.38259695 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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90541-57-4
(Z)-4-[(1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-13-[(Z)-3-carboxybut-2-enyl]-12,13,16,22,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl]-2-methylbut-2-enoic acid

2D Structure

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2D Structure of Stenophylline A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8262 82.62%
Caco-2 - 0.8563 85.63%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4636 46.36%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8193 81.93%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8021 80.21%
BSEP inhibitior + 0.8145 81.45%
P-glycoprotein inhibitior + 0.7029 70.29%
P-glycoprotein substrate + 0.6306 63.06%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition - 0.8838 88.38%
CYP2C9 inhibition - 0.9151 91.51%
CYP2C19 inhibition - 0.9215 92.15%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.8823 88.23%
CYP2C8 inhibition + 0.6079 60.79%
CYP inhibitory promiscuity - 0.9940 99.40%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5468 54.68%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.6876 68.76%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5342 53.42%
skin sensitisation - 0.8512 85.12%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.4301 43.01%
Estrogen receptor binding + 0.7991 79.91%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding - 0.5346 53.46%
Glucocorticoid receptor binding + 0.6460 64.60%
Aromatase binding + 0.6954 69.54%
PPAR gamma + 0.7097 70.97%
Honey bee toxicity - 0.7747 77.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9061 90.61%

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 98.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.87% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.97% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.09% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.50% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.47% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.12% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.97% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.51% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.04% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.46% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.41% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.61% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 85.14% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.18% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.22% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.17% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.04% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.34% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.33% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%

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.
Veratrum nigrum

Cross-Links

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PubChem 6441162
NPASS NPC97907
LOTUS LTS0223090
wikiData Q105184041