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6,14,15,16,17,18,20-Heptahydroxy-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-19-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 f88e5bd6-ed45-42a6-b9be-04eca89ef963
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 6,14,15,16,17,18,20-heptahydroxy-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-19-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-26,28-29,34-41,43-45H,1,5-11H2,2-4H3
InChI Key WIBHYPGBYXGLMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O15
Molecular Weight 688.80 g/mol
Exact Mass 688.33062095 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.33
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,14,15,16,17,18,20-Heptahydroxy-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-19-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 - 0.8749 87.49%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9330 93.30%
P-glycoprotein inhibitior + 0.6574 65.74%
P-glycoprotein substrate - 0.5419 54.19%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 0.8044 80.44%
CYP2D6 substrate - 0.8628 86.28%
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 + 0.6368 63.68%
CYP inhibitory promiscuity - 0.9448 94.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6095 60.95%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9227 92.27%
Skin irritation + 0.5635 56.35%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6708 67.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7372 73.72%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6504 65.04%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4906 49.06%
Acute Oral Toxicity (c) I 0.6606 66.06%
Estrogen receptor binding + 0.6916 69.16%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding - 0.5794 57.94%
Glucocorticoid receptor binding - 0.4723 47.23%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.6044 60.44%
Honey bee toxicity - 0.6859 68.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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
CHEMBL220 P22303 Acetylcholinesterase 98.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.60% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.16% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.77% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.04% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.36% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 89.32% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.65% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 88.43% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.21% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.89% 91.24%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 83.84% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.66% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.38% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.25% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.20% 95.56%
CHEMBL1871 P10275 Androgen Receptor 82.50% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.32% 97.25%

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.
There are no matching plants.

Cross-Links

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PubChem 163032176
LOTUS LTS0183065
wikiData Q105306120