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2-[15,16-Dihydroxy-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-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 21efe0f0-0c6b-4485-af18-cd4db75633cc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[15,16-dihydroxy-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3
InChI Key TVGMHKTUAKOVIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O15
Molecular Weight 758.90 g/mol
Exact Mass 758.40887127 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.01
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[15,16-Dihydroxy-5',7,9,13-tetramethyl-14-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-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 - 0.5246 52.46%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8880 88.80%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.7604 76.04%
P-glycoprotein inhibitior + 0.7011 70.11%
P-glycoprotein substrate - 0.5125 51.25%
CYP3A4 substrate + 0.7498 74.98%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.7253 72.53%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7048 70.48%
Human Ether-a-go-go-Related Gene inhibition - 0.3709 37.09%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8074 80.74%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9110 91.10%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.6883 68.83%
Androgen receptor binding + 0.6999 69.99%
Thyroid receptor binding - 0.5923 59.23%
Glucocorticoid receptor binding - 0.5103 51.03%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.6663 66.63%
Honey bee toxicity - 0.5705 57.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7523 75.23%

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 97.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.03% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.28% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.48% 96.77%
CHEMBL237 P41145 Kappa opioid receptor 93.20% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.01% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.43% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.37% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.40% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.72% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.42% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.68% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 87.55% 95.38%
CHEMBL204 P00734 Thrombin 87.00% 96.01%
CHEMBL2996 Q05655 Protein kinase C delta 86.01% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.34% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.15% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.07% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.87% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.80% 95.36%
CHEMBL221 P23219 Cyclooxygenase-1 83.17% 90.17%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.66% 97.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.55% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 82.09% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.76% 97.33%
CHEMBL233 P35372 Mu opioid receptor 81.66% 97.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.54% 91.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.37% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 81.27% 92.50%

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.
Hemerocallis fulva

Cross-Links

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PubChem 85286751
LOTUS LTS0217477
wikiData Q105265275