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16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-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]icosan-10-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 8ea9fb1b-f81f-49fa-8df6-68d3ada3d7be
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-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]icosan-10-one
SMILES (Canonical) CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C45H72O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-28,30-42,46-48,50-58H,1,5-17H2,2-4H3
InChI Key BJQIUNYJNFYSNA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O20
Molecular Weight 933.00 g/mol
Exact Mass 932.46169468 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -2.68
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-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]icosan-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7538 75.38%
Caco-2 - 0.8878 88.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8549 85.49%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4563 45.63%
P-glycoprotein inhibitior + 0.7406 74.06%
P-glycoprotein substrate + 0.5671 56.71%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8938 89.38%
CYP2C9 inhibition - 0.9052 90.52%
CYP2C19 inhibition - 0.9058 90.58%
CYP2D6 inhibition - 0.9389 93.89%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.6353 63.53%
CYP inhibitory promiscuity - 0.9448 94.48%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9074 90.74%
Skin irritation + 0.5635 56.35%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.7832 78.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7685 76.85%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7343 73.43%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6133 61.33%
Acute Oral Toxicity (c) I 0.6606 66.06%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7006 70.06%
Thyroid receptor binding - 0.5578 55.78%
Glucocorticoid receptor binding + 0.6425 64.25%
Aromatase binding + 0.6667 66.67%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.6063 60.63%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9662 96.62%

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 98.77% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 95.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.89% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.18% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.98% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.42% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.69% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.96% 94.45%
CHEMBL233 P35372 Mu opioid receptor 87.01% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 86.35% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.91% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 84.54% 93.18%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.76% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.63% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.12% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 80.80% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.59% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.03% 95.50%

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.
Allium macrostemon

Cross-Links

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PubChem 85084778
LOTUS LTS0158031
wikiData Q104937265