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2-[3',16-Dihydroxy-14-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-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 c19123c0-93b5-4939-8771-beda5d0369f0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[3',16-dihydroxy-14-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C(C1OC1C(C(C(C(O1)C)O)O)O)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C(C1OC1C(C(C(C(O1)C)O)O)O)O
InChI InChI=1S/C49H78O22/c1-17-14-64-49(42(61)39(17)68-44-37(59)34(56)31(53)19(3)65-44)18(2)30-28(71-49)13-25-23-8-7-21-11-22(50)12-29(48(21,6)24(23)9-10-47(25,30)5)67-46-41(70-45-38(60)35(57)32(54)20(4)66-45)40(27(52)16-63-46)69-43-36(58)33(55)26(51)15-62-43/h7,17-20,22-46,50-61H,8-16H2,1-6H3
InChI Key LDWWOCYMDZWZIY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O22
Molecular Weight 1019.10 g/mol
Exact Mass 1018.49847411 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.74
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3',16-Dihydroxy-14-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-methyloxane-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 + 0.8347 83.47%
Caco-2 - 0.8868 88.68%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8716 87.16%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8271 82.71%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.6821 68.21%
CYP3A4 substrate + 0.7594 75.94%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7747 77.47%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7660 76.60%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8075 80.75%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.7398 73.98%
Thyroid receptor binding - 0.5247 52.47%
Glucocorticoid receptor binding + 0.6499 64.99%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7833 78.33%
Honey bee toxicity - 0.5518 55.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9504 95.04%

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 98.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.29% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.79% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 92.93% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.10% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.81% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.69% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.12% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 90.05% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.94% 92.94%
CHEMBL1871 P10275 Androgen Receptor 87.79% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.48% 94.00%
CHEMBL2581 P07339 Cathepsin D 85.03% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.21% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.48% 95.89%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.47% 94.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.67% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.48% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.12% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 94.73%

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.
Dracaena concinna
Ophiopogon japonicus

Cross-Links

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PubChem 85099225
LOTUS LTS0063356
wikiData Q105150422