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14-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethyl-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-one

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 3d81803b-27c1-42a9-8486-8948e1cf8ec7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethyl-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-one
SMILES (Canonical) CC1COC2(C(C3C(O2)C(=O)C4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C(C1OC9C(C(C(C(O9)C)O)O)O)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)C(=O)C4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C(C1OC9C(C(C(C(O9)C)O)O)O)O
InChI InChI=1S/C44H68O19/c1-15-13-57-44(38(55)35(15)61-39-33(53)31(51)27(47)17(3)58-39)16(2)25-36(63-44)30(50)26-21-8-7-19-11-20(45)12-24(43(19,6)22(21)9-10-42(25,26)5)60-41-37(29(49)23(46)14-56-41)62-40-34(54)32(52)28(48)18(4)59-40/h7,15-18,20-29,31-41,45-49,51-55H,8-14H2,1-6H3
InChI Key YGEUDYSKVZIHQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O19
Molecular Weight 901.00 g/mol
Exact Mass 900.43547994 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.03
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3',16-dihydroxy-5',7,9,13-tetramethyl-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8860 88.60%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8262 82.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8226 82.26%
P-glycoprotein inhibitior + 0.7353 73.53%
P-glycoprotein substrate + 0.6645 66.45%
CYP3A4 substrate + 0.7732 77.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8480 84.80%
CYP3A4 inhibition - 0.9535 95.35%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.9372 93.72%
CYP2D6 inhibition - 0.9326 93.26%
CYP1A2 inhibition - 0.9123 91.23%
CYP2C8 inhibition + 0.7333 73.33%
CYP inhibitory promiscuity - 0.9617 96.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4958 49.58%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9107 91.07%
Skin irritation + 0.5296 52.96%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7245 72.45%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5320 53.20%
skin sensitisation - 0.9031 90.31%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7322 73.22%
Acute Oral Toxicity (c) I 0.4553 45.53%
Estrogen receptor binding + 0.8042 80.42%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding - 0.5414 54.14%
Glucocorticoid receptor binding + 0.6871 68.71%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.7666 76.66%
Honey bee toxicity - 0.5408 54.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9652 96.52%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.06% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 96.21% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.66% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.85% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.50% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.24% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.20% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.50% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.48% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.07% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.11% 97.36%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.74% 93.04%
CHEMBL325 Q13547 Histone deacetylase 1 85.53% 95.92%
CHEMBL3401 O75469 Pregnane X receptor 85.49% 94.73%
CHEMBL1871 P10275 Androgen Receptor 83.92% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.24% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.19% 90.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.61% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.05% 95.89%

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.
Ornithogalum thyrsoides

Cross-Links

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PubChem 163003994
LOTUS LTS0033502
wikiData Q105348050