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2-(Hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-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 a6a692dc-367f-4754-b61b-a64b1db88f22
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(35)22-11-18(6-8-31(22,3)20(19)7-9-32(21,26)4)40-30-29(38)28(37)27(36)25(14-34)41-30/h16-30,34-38H,5-15H2,1-4H3
InChI Key MLRAUEYLTHBQRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O9
Molecular Weight 594.80 g/mol
Exact Mass 594.37678330 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxane-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 - 0.5246 52.46%
Caco-2 - 0.8539 85.39%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 0.5854 58.54%
OATP1B1 inhibitior + 0.9070 90.70%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.8684 86.84%
P-glycoprotein inhibitior + 0.6202 62.02%
P-glycoprotein substrate - 0.7416 74.16%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.5838 58.38%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7924 79.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6606 66.06%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.6433 64.33%
Androgen receptor binding + 0.6282 62.82%
Thyroid receptor binding - 0.6223 62.23%
Glucocorticoid receptor binding - 0.4933 49.33%
Aromatase binding + 0.6253 62.53%
PPAR gamma + 0.5877 58.77%
Honey bee toxicity - 0.6025 60.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7523 75.23%

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 97.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.96% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.92% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.73% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 91.79% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.78% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.88% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.87% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.84% 92.86%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.14% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.97% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 89.28% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.99% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.24% 96.95%
CHEMBL206 P03372 Estrogen receptor alpha 86.42% 97.64%
CHEMBL5255 O00206 Toll-like receptor 4 84.70% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.46% 97.86%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.37% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.59% 92.32%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.05% 92.94%
CHEMBL233 P35372 Mu opioid receptor 81.57% 97.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.04% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.82% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.72% 97.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.56% 91.71%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.21% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.01% 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.
Agave utahensis

Cross-Links

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PubChem 162846917
LOTUS LTS0252542
wikiData Q105166975