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2-[4,5-Dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-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 0566dc3e-316c-42e5-b4a1-9f72b903d2b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
InChI InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3
InChI Key URTQATADKAKTAX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H58O12
Molecular Weight 706.90 g/mol
Exact Mass 706.39282728 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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39491-37-7

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-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 + 0.8791 87.91%
Caco-2 - 0.8741 87.41%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7010 70.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5733 57.33%
P-glycoprotein inhibitior + 0.6989 69.89%
P-glycoprotein substrate + 0.6588 65.88%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.8977 89.77%
CYP2C19 inhibition - 0.9179 91.79%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.8877 88.77%
CYP2C8 inhibition + 0.7693 76.93%
CYP inhibitory promiscuity - 0.9587 95.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5395 53.95%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9261 92.61%
Skin irritation - 0.5575 55.75%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7908 79.08%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6445 64.45%
skin sensitisation - 0.8761 87.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9158 91.58%
Acute Oral Toxicity (c) I 0.4357 43.57%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.7211 72.11%
Thyroid receptor binding - 0.6308 63.08%
Glucocorticoid receptor binding + 0.5498 54.98%
Aromatase binding + 0.7134 71.34%
PPAR gamma + 0.6566 65.66%
Honey bee toxicity - 0.5789 57.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9718 97.18%

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 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.41% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.66% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.28% 86.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 90.57% 94.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.37% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.28% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.59% 95.89%
CHEMBL2581 P07339 Cathepsin D 84.35% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.35% 94.00%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.04% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.50% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.47% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 83.46% 95.00%
CHEMBL1871 P10275 Androgen Receptor 81.93% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 81.45% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.35% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.27% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.69% 92.62%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.50% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 80.21% 94.75%

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 angustifolia
Dracaena draco
Dracaena fragrans
Ruscus aculeatus

Cross-Links

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PubChem 13935608
LOTUS LTS0051994
wikiData Q105278030