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2-(Hydroxymethyl)-6-[[1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl]oxy]oxane-3,4,5-triol

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 10243322-eb82-4f9f-adbf-dfe409ab63c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H49NO6/c1-19(2)9-8-15-32(3)25-13-12-20-17-22-21-10-6-7-11-23(21)35-30(22)34(20,5)33(25,4)16-14-26(32)41-31-29(39)28(38)27(37)24(18-36)40-31/h6-7,9-11,20,24-29,31,35-39H,8,12-18H2,1-5H3
InChI Key RLMHLVYKLURACD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H49NO6
Molecular Weight 567.80 g/mol
Exact Mass 567.35598828 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl]oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8572 85.72%
Caco-2 - 0.8016 80.16%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5583 55.83%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior + 0.8997 89.97%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9789 97.89%
P-glycoprotein inhibitior + 0.7050 70.50%
P-glycoprotein substrate - 0.5811 58.11%
CYP3A4 substrate + 0.7114 71.14%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8093 80.93%
CYP3A4 inhibition - 0.8442 84.42%
CYP2C9 inhibition - 0.8250 82.50%
CYP2C19 inhibition - 0.8462 84.62%
CYP2D6 inhibition - 0.9079 90.79%
CYP1A2 inhibition - 0.5435 54.35%
CYP2C8 inhibition + 0.7245 72.45%
CYP inhibitory promiscuity - 0.5164 51.64%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9416 94.16%
Skin irritation - 0.7326 73.26%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7665 76.65%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6677 66.77%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6246 62.46%
Acute Oral Toxicity (c) III 0.6844 68.44%
Estrogen receptor binding + 0.8094 80.94%
Androgen receptor binding + 0.6990 69.90%
Thyroid receptor binding + 0.5345 53.45%
Glucocorticoid receptor binding + 0.6530 65.30%
Aromatase binding + 0.7432 74.32%
PPAR gamma + 0.6977 69.77%
Honey bee toxicity - 0.7362 73.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9755 97.55%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.29% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.64% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.23% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.05% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.32% 94.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.01% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.10% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.17% 95.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.94% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.93% 94.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.21% 85.49%
CHEMBL5028 O14672 ADAM10 81.74% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.15% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.00% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.85% 88.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.42% 92.94%

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 162911333
LOTUS LTS0077622
wikiData Q104196723