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2-[6-[[6,8-Dihydroxy-6-[3-hydroxy-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-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 ac9f731d-672c-40b6-8541-254aea3b44d6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-[[6,8-dihydroxy-6-[3-hydroxy-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C(O8)(CCC(C)(COC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)C)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C(O8)(CCC(C)(COC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)C)CO)O)O)O
InChI InChI=1S/C51H84O24/c1-20-31(54)34(57)38(61)44(68-20)73-41-29(18-53)72-46(42(40(41)63)74-45-39(62)35(58)32(55)21(2)69-45)70-24-9-11-48(5)23(15-24)7-8-25-26(48)10-12-49(6)27(25)16-30-51(49,66)22(3)50(65,75-30)14-13-47(4,64)19-67-43-37(60)36(59)33(56)28(17-52)71-43/h7,20-22,24-46,52-66H,8-19H2,1-6H3
InChI Key KCHVKWQGOLJARV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O24
Molecular Weight 1081.20 g/mol
Exact Mass 1080.53525354 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -3.70
Atomic LogP (AlogP) -3.75
H-Bond Acceptor 24
H-Bond Donor 15
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[[6,8-Dihydroxy-6-[3-hydroxy-3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-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 + 0.7571 75.71%
Caco-2 - 0.8884 88.84%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8257 82.57%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.7034 70.34%
CYP3A4 substrate + 0.7428 74.28%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8441 84.41%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.8124 81.24%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9026 90.26%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7970 79.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8008 80.08%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8676 86.76%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9124 91.24%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8396 83.96%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding + 0.5742 57.42%
Glucocorticoid receptor binding + 0.7258 72.58%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.8156 81.56%
Honey bee toxicity - 0.6172 61.72%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9176 91.76%

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 98.95% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.71% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.17% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.60% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.65% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.62% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.59% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.72% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 89.62% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.74% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.53% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.08% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.45% 86.92%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.98% 98.46%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.94% 94.23%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.77% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.15% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.64% 92.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.19% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.12% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.70% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.10% 97.53%
CHEMBL233 P35372 Mu opioid receptor 80.70% 97.93%
CHEMBL3401 O75469 Pregnane X receptor 80.63% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.45% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.16% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.16% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.03% 94.00%

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.
Lycianthes synanthera

Cross-Links

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PubChem 162856719
LOTUS LTS0108389
wikiData Q105138753