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siphonellinol E

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 16897a41-d70a-4254-8452-dcceb644dd3c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5aS,6S,7R,9aS)-6-[2-[(5R,6S)-6-(3-hydroperoxy-4-methylpent-4-enyl)-5-hydroxy-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILES (Canonical) CC1=C(C(C(CC1)O)(C)CCC(C(=C)C)OO)CCC2C3(CCC(C(OC3CCC2(C)O)(C)C)O)C
SMILES (Isomeric) CC1=C([C@]([C@@H](CC1)O)(C)CCC(C(=C)C)OO)CC[C@H]2[C@@]3(CC[C@@H](C(O[C@H]3CC[C@@]2(C)O)(C)C)O)C
InChI InChI=1S/C30H52O6/c1-19(2)22(36-34)13-16-28(6)21(20(3)9-12-25(28)32)10-11-23-29(7)17-14-24(31)27(4,5)35-26(29)15-18-30(23,8)33/h22-26,31-34H,1,9-18H2,2-8H3/t22?,23-,24-,25+,26-,28-,29-,30+/m0/s1
InChI Key JKSNJIROFMMOOT-KXUXGMQWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O6
Molecular Weight 508.70 g/mol
Exact Mass 508.37638937 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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(3S,5aS,6S,7R,9aS)-6-(2-((5R,6S)-6-(3-hydroperoxy-4-methylpent-4-enyl)-5-hydroxy-2,6-dimethylcyclohexen-1-yl)ethyl)-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo(b)oxepine-3,7-diol
(3S,5aS,6S,7R,9aS)-6-[2-[(5R,6S)-6-(3-hydroperoxy-4-methylpent-4-enyl)-5-hydroxy-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
RefChem:183221
1169792-88-4
CHEMBL554939

2D Structure

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2D Structure of siphonellinol E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 - 0.6610 66.10%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5497 54.97%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5746 57.46%
P-glycoprotein inhibitior - 0.5777 57.77%
P-glycoprotein substrate + 0.6162 61.62%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 0.7768 77.68%
CYP2D6 substrate - 0.7503 75.03%
CYP3A4 inhibition + 0.5296 52.96%
CYP2C9 inhibition - 0.7145 71.45%
CYP2C19 inhibition - 0.6263 62.63%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.7329 73.29%
CYP2C8 inhibition + 0.6140 61.40%
CYP inhibitory promiscuity - 0.7294 72.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8243 82.43%
Carcinogenicity (trinary) Non-required 0.6968 69.68%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8931 89.31%
Skin irritation - 0.6106 61.06%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.6174 61.74%
Human Ether-a-go-go-Related Gene inhibition - 0.4276 42.76%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6777 67.77%
skin sensitisation - 0.7175 71.75%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7541 75.41%
Acute Oral Toxicity (c) III 0.5716 57.16%
Estrogen receptor binding + 0.6172 61.72%
Androgen receptor binding + 0.6731 67.31%
Thyroid receptor binding + 0.5715 57.15%
Glucocorticoid receptor binding + 0.6766 67.66%
Aromatase binding + 0.7259 72.59%
PPAR gamma + 0.5222 52.22%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9913 99.13%

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 95.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.36% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.83% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.11% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.86% 94.75%
CHEMBL1871 P10275 Androgen Receptor 86.44% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.22% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.83% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 85.22% 83.82%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.20% 95.50%
CHEMBL240 Q12809 HERG 85.03% 89.76%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.88% 89.05%
CHEMBL2581 P07339 Cathepsin D 84.80% 98.95%
CHEMBL233 P35372 Mu opioid receptor 83.81% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.68% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.78% 96.61%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.87% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.69% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.44% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.29% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.23% 92.68%

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 44234957
LOTUS LTS0185207
wikiData Q105130510