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2-[3-Hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)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 3bc02a2d-ce32-40b8-a1a1-48b703f29d20
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[3-hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(=C)CO9
InChI InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h20-42,46-55H,1,5-18H2,2-4H3
InChI Key IJWTZRAQSKPMNN-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 1.10
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3-Hydroxy-2-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)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 + 0.6182 61.82%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6947 69.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8928 89.28%
OATP1B3 inhibitior + 0.8981 89.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4895 48.95%
P-glycoprotein inhibitior + 0.7249 72.49%
P-glycoprotein substrate - 0.5776 57.76%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9329 93.29%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.8735 87.35%
CYP2C8 inhibition + 0.6242 62.42%
CYP inhibitory promiscuity - 0.8786 87.86%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6136 61.36%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.5569 55.69%
Skin corrosion - 0.9423 94.23%
Ames mutagenesis - 0.7532 75.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9121 91.21%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8298 82.98%
Acute Oral Toxicity (c) I 0.6010 60.10%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.6755 67.55%
Thyroid receptor binding - 0.6018 60.18%
Glucocorticoid receptor binding - 0.5272 52.72%
Aromatase binding + 0.6705 67.05%
PPAR gamma + 0.6913 69.13%
Honey bee toxicity - 0.5974 59.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9678 96.78%

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 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.82% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.24% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL233 P35372 Mu opioid receptor 88.77% 97.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.33% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.23% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.74% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.66% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.47% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 83.97% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 82.67% 95.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.65% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.53% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.12% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.09% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 80.11% 93.18%

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.
Yucca schidigera

Cross-Links

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PubChem 85166114
LOTUS LTS0181340
wikiData Q105114191