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2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-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 297e66c0-29c5-425b-9e16-48868f1a61c7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC18CCC(=C)CO8
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC18CCC(=C)CO8
InChI InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3
InChI Key AQYRNJPPAIKAIO-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O14
Molecular Weight 754.90 g/mol
Exact Mass 754.41395665 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-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 + 0.6654 66.54%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7516 75.16%
P-glycoprotein inhibitior + 0.6969 69.69%
P-glycoprotein substrate - 0.6679 66.79%
CYP3A4 substrate + 0.7460 74.60%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.6307 63.07%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9166 91.66%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.7978 79.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7325 73.25%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9084 90.84%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8690 86.90%
Acute Oral Toxicity (c) I 0.7360 73.60%
Estrogen receptor binding + 0.7266 72.66%
Androgen receptor binding + 0.6874 68.74%
Thyroid receptor binding - 0.6481 64.81%
Glucocorticoid receptor binding - 0.5073 50.73%
Aromatase binding + 0.6505 65.05%
PPAR gamma + 0.6534 65.34%
Honey bee toxicity - 0.6015 60.15%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9517 95.17%

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 98.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.76% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 92.80% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.03% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.76% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 90.67% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.20% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.81% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 87.26% 95.38%
CHEMBL2996 Q05655 Protein kinase C delta 86.20% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL233 P35372 Mu opioid receptor 85.06% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.65% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.33% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.70% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.39% 97.86%
CHEMBL4581 P52732 Kinesin-like protein 1 82.25% 93.18%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.90% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.42% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.29% 89.05%

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 85286739
LOTUS LTS0041885
wikiData Q104917167