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2-[6-(6',8-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 d5195cf5-ab92-4613-8761-5eb14eac3afd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-(6',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O18/c1-18-9-14-44(63-38(18)54)21(4)45(55)28(62-44)16-26-24-8-7-22-15-23(10-12-42(22,5)25(24)11-13-43(26,45)6)58-41-37(61-40-34(52)32(50)30(48)20(3)57-40)35(53)36(27(17-46)59-41)60-39-33(51)31(49)29(47)19(2)56-39/h7,18-21,23-41,46-55H,8-17H2,1-6H3
InChI Key YWZIECUTYXPEII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-(6',8-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 + 0.7990 79.90%
Caco-2 - 0.8919 89.19%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7844 78.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.8636 86.36%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9187 91.87%
P-glycoprotein inhibitior + 0.7337 73.37%
P-glycoprotein substrate + 0.6112 61.12%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 0.7928 79.28%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.9143 91.43%
CYP2C9 inhibition - 0.8967 89.67%
CYP2C19 inhibition - 0.9201 92.01%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.8649 86.49%
CYP2C8 inhibition + 0.7618 76.18%
CYP inhibitory promiscuity - 0.8377 83.77%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5391 53.91%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9119 91.19%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.8870 88.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7637 76.37%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9244 92.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8559 85.59%
Acute Oral Toxicity (c) III 0.4749 47.49%
Estrogen receptor binding + 0.8373 83.73%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding - 0.5366 53.66%
Glucocorticoid receptor binding + 0.5889 58.89%
Aromatase binding + 0.6564 65.64%
PPAR gamma + 0.7660 76.60%
Honey bee toxicity - 0.6282 62.82%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9551 95.51%

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 98.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.64% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.01% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.71% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.70% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.90% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 91.82% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 89.74% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.05% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.13% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.44% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.92% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.64% 89.05%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.25% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.00% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.53% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.49% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.58% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.45% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

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.
Solanum americanum

Cross-Links

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PubChem 85194237
LOTUS LTS0092658
wikiData Q105367451