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2-[[3,4-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-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 038c4119-49ea-4c6b-bfb7-94e809c09bfe
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[3,4-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
InChI InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(60-41-38(54)35(51)32(48)22(4)57-41)36(52)33(49)29(59-42)18-55-40-37(53)34(50)31(47)21(3)56-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3
InChI Key BIMWFUACEQGSPS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO15
Molecular Weight 868.10 g/mol
Exact Mass 867.49802062 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.81
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-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 + 0.8227 82.27%
Caco-2 - 0.8830 88.30%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5883 58.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8969 89.69%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9062 90.62%
P-glycoprotein inhibitior + 0.7293 72.93%
P-glycoprotein substrate + 0.5988 59.88%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9497 94.97%
CYP2C9 inhibition - 0.9216 92.16%
CYP2C19 inhibition - 0.9213 92.13%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7429 74.29%
CYP inhibitory promiscuity - 0.8790 87.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4623 46.23%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.6850 68.50%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8039 80.39%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8526 85.26%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8986 89.86%
Acute Oral Toxicity (c) III 0.6991 69.91%
Estrogen receptor binding + 0.8489 84.89%
Androgen receptor binding + 0.6472 64.72%
Thyroid receptor binding - 0.5367 53.67%
Glucocorticoid receptor binding + 0.6026 60.26%
Aromatase binding + 0.6886 68.86%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.6429 64.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7285 72.85%

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 99.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.24% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.00% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.94% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.75% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.44% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.62% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.87% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.15% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.34% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 86.59% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.33% 93.04%
CHEMBL2581 P07339 Cathepsin D 82.83% 98.95%
CHEMBL5957 P21589 5'-nucleotidase 82.58% 97.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.43% 92.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.40% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.17% 96.61%
CHEMBL1871 P10275 Androgen Receptor 81.94% 96.43%
CHEMBL4208 P20618 Proteasome component C5 81.20% 90.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.07% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.02% 92.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.82% 86.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.03% 94.75%

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.
Solanum abutiloides

Cross-Links

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PubChem 163009759
LOTUS LTS0001474
wikiData Q104936629