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2-[4-Hydroxy-2-(hydroxymethyl)-6-[4-methoxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-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 ff5acacb-a4f0-4604-a78c-5f823c44e83d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-hydroxy-2-(hydroxymethyl)-6-[4-methoxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-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/C52H84O23/c1-21-43-50(6)13-11-27-26(28(50)17-52(43,65-7)75-51(21)15-14-48(4,74-51)20-66-44-37(61)36(60)33(57)29(18-53)70-44)9-8-24-16-25(10-12-49(24,27)5)69-47-42(73-46-39(63)35(59)32(56)23(3)68-46)40(64)41(30(19-54)71-47)72-45-38(62)34(58)31(55)22(2)67-45/h8,21-23,25-47,53-64H,9-20H2,1-7H3
InChI Key RMOKTDASTHBKLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O23
Molecular Weight 1077.20 g/mol
Exact Mass 1076.54033892 g/mol
Topological Polar Surface Area (TPSA) 344.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.85
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-2-(hydroxymethyl)-6-[4-methoxy-5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-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 + 0.7087 70.87%
Caco-2 - 0.8884 88.84%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8575 85.75%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.6398 63.98%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.7592 75.92%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8285 82.85%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8405 84.05%
Acute Oral Toxicity (c) I 0.4621 46.21%
Estrogen receptor binding + 0.8428 84.28%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding + 0.5654 56.54%
Glucocorticoid receptor binding + 0.7337 73.37%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.8092 80.92%
Honey bee toxicity - 0.6272 62.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8970 89.70%

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 98.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.62% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.43% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.37% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.42% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.75% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.97% 94.00%
CHEMBL1871 P10275 Androgen Receptor 88.50% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.51% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.16% 98.95%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.15% 94.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.56% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.50% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.76% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 84.62% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.12% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.33% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.01% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.72% 97.79%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.43% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 80.25% 94.73%

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 viarum

Cross-Links

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PubChem 163007743
LOTUS LTS0246538
wikiData Q105240955