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2-[4,5-Dihydroxy-2-[[16-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl]oxy]oxan-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 0ecbc8c2-b0d5-4017-b7e5-d2903ea53b3b
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-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(=C(O7)CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)C)C)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(CC4=CCC5C(C34C)CCC6(C5CC7C6C(=C(O7)CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)C)C)O)O)O)O)O)O
InChI InChI=1S/C44H68O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,20,22-26,28-42,45-54H,1,6,8-17H2,2-5H3
InChI Key YCXHBSHHBWHZKV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O17
Molecular Weight 869.00 g/mol
Exact Mass 868.44565070 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.35
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[[16-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl]oxy]oxan-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 + 0.7345 73.45%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.8909 89.09%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8632 86.32%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.7131 71.31%
CYP3A4 substrate + 0.7558 75.58%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8297 82.97%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9010 90.10%
CYP2C19 inhibition - 0.9027 90.27%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.8221 82.21%
CYP inhibitory promiscuity - 0.9325 93.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5433 54.33%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9112 91.12%
Skin irritation + 0.5100 51.00%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6291 62.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7947 79.47%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9587 95.87%
Acute Oral Toxicity (c) I 0.5214 52.14%
Estrogen receptor binding + 0.8255 82.55%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding - 0.5383 53.83%
Glucocorticoid receptor binding + 0.6509 65.09%
Aromatase binding + 0.6865 68.65%
PPAR gamma + 0.7532 75.32%
Honey bee toxicity - 0.5710 57.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9570 95.70%

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 97.52% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.13% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.82% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.70% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.65% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.64% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.67% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.92% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.99% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.70% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.52% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.32% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.84% 99.17%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.59% 96.25%
CHEMBL4208 P20618 Proteasome component C5 83.30% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.14% 97.36%
CHEMBL1871 P10275 Androgen Receptor 83.09% 96.43%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.35% 96.37%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.62% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.34% 92.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.53% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.35% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.33% 96.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.31% 95.00%

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 cambodiana
Ruscus aculeatus

Cross-Links

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PubChem 74208357
LOTUS LTS0130797
wikiData Q105346566