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2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(4',7,9,13-tetramethylspiro[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 2874b53c-cc8f-4d52-b0bd-374f0033f3d0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4',7,9,13-tetramethylspiro[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) CC1CCOC2(C1)C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
SMILES (Isomeric) CC1CCOC2(C1)C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
InChI InChI=1S/C39H64O13/c1-18-9-12-47-39(15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(7-10-37(20,3)23(22)8-11-38(24,28)4)48-36-34(32(45)30(43)27(17-41)50-36)51-35-33(46)31(44)29(42)26(16-40)49-35/h18-36,40-46H,5-17H2,1-4H3
InChI Key CAMGCCKVGQCPHO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O13
Molecular Weight 740.90 g/mol
Exact Mass 740.43469209 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 13
H-Bond Donor 7
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-(4',7,9,13-tetramethylspiro[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 - 0.5917 59.17%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6898 68.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9065 90.65%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.8697 86.97%
P-glycoprotein inhibitior + 0.6911 69.11%
P-glycoprotein substrate - 0.6432 64.32%
CYP3A4 substrate + 0.7480 74.80%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.9091 90.91%
CYP2C19 inhibition - 0.8819 88.19%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9089 90.89%
CYP2C8 inhibition + 0.6038 60.38%
CYP inhibitory promiscuity - 0.9291 92.91%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6271 62.71%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7119 71.19%
Skin corrosion - 0.9532 95.32%
Ames mutagenesis - 0.7697 76.97%
Human Ether-a-go-go-Related Gene inhibition + 0.7000 70.00%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9466 94.66%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6698 66.98%
Acute Oral Toxicity (c) I 0.7761 77.61%
Estrogen receptor binding + 0.7545 75.45%
Androgen receptor binding + 0.6705 67.05%
Thyroid receptor binding - 0.6283 62.83%
Glucocorticoid receptor binding - 0.5324 53.24%
Aromatase binding + 0.6501 65.01%
PPAR gamma + 0.6367 63.67%
Honey bee toxicity - 0.5945 59.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8210 82.10%

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 98.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.63% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.38% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.41% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.83% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 92.49% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.29% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.88% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.19% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 88.15% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.96% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.09% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.00% 95.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.45% 95.58%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.35% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.68% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.97% 95.89%
CHEMBL233 P35372 Mu opioid receptor 82.79% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 82.31% 92.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.10% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 81.92% 93.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.65% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.72% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.72% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.69% 91.24%

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 aloifolia

Cross-Links

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PubChem 162853276
LOTUS LTS0105751
wikiData Q104951491