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[4,5-Diacetyloxy-6-[5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3',4',16-trihydroxy-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-2-methyloxan-3-yl] acetate

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 f5b1397e-9205-4c9f-89d3-bba3ddfe4a62
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-diacetyloxy-6-[5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3',4',16-trihydroxy-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-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)OC19C(C(C(=C)CO9)O)O
InChI InChI=1S/C49H72O21/c1-19-16-62-49(43(59)35(19)56)20(2)34-32(70-49)15-29-27-10-9-25-13-26(53)14-33(48(25,8)28(27)11-12-47(29,34)7)67-45-41(39(31(55)18-61-45)68-44-37(58)36(57)30(54)17-60-44)69-46-42(66-24(6)52)40(65-23(5)51)38(21(3)63-46)64-22(4)50/h9,20-21,26-46,53-59H,1,10-18H2,2-8H3
InChI Key VLOZHNLUCRGLMZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H72O21
Molecular Weight 997.10 g/mol
Exact Mass 996.45660930 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Diacetyloxy-6-[5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-2-(3',4',16-trihydroxy-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-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8510 85.10%
Caco-2 - 0.8749 87.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8295 82.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.9246 92.46%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate + 0.7182 71.82%
CYP3A4 substrate + 0.7661 76.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.8898 88.98%
CYP2C9 inhibition - 0.8965 89.65%
CYP2C19 inhibition - 0.9239 92.39%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.9063 90.63%
CYP2C8 inhibition + 0.7780 77.80%
CYP inhibitory promiscuity - 0.9726 97.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4974 49.74%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9038 90.38%
Skin irritation + 0.5612 56.12%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7482 74.82%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5195 51.95%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6076 60.76%
Acute Oral Toxicity (c) III 0.4190 41.90%
Estrogen receptor binding + 0.8356 83.56%
Androgen receptor binding + 0.7463 74.63%
Thyroid receptor binding + 0.5324 53.24%
Glucocorticoid receptor binding + 0.7805 78.05%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.8192 81.92%
Honey bee toxicity - 0.5728 57.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6145 61.45%
Fish aquatic toxicity + 0.9874 98.74%

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 98.77% 96.09%
CHEMBL204 P00734 Thrombin 96.74% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.45% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.73% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.72% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.04% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.87% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.63% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 87.58% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.30% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.27% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.62% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.95% 94.73%
CHEMBL1871 P10275 Androgen Receptor 82.94% 96.43%
CHEMBL5028 O14672 ADAM10 82.45% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.99% 95.56%

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

Cross-Links

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PubChem 75072331
LOTUS LTS0045409
wikiData Q105288549