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14-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-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 d7812c26-b94e-43bc-aa49-c7636c43e186
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-triol
SMILES (Canonical) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(C(C(C(C6)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1
InChI InChI=1S/C38H60O14/c1-16-8-11-37(48-14-16)18(3)38(46)25(52-37)13-22-20-7-6-19-12-23(39)28(43)32(36(19,5)21(20)9-10-35(22,38)4)51-34-31(27(42)24(40)15-47-34)50-33-30(45)29(44)26(41)17(2)49-33/h6,16-18,20-34,39-46H,7-15H2,1-5H3
InChI Key IIHRQLXJTOUCQO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O14
Molecular Weight 740.90 g/mol
Exact Mass 740.39830658 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8347 83.47%
Caco-2 - 0.8795 87.95%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.5566 55.66%
P-glycoprotein inhibitior + 0.7088 70.88%
P-glycoprotein substrate + 0.6804 68.04%
CYP3A4 substrate + 0.7412 74.12%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8285 82.85%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7730 77.30%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7847 78.47%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7301 73.01%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7575 75.75%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.7347 73.47%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding - 0.5977 59.77%
Glucocorticoid receptor binding + 0.5446 54.46%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.7080 70.80%
Honey bee toxicity - 0.5781 57.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9504 95.04%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.76% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.98% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.17% 97.53%
CHEMBL226 P30542 Adenosine A1 receptor 94.97% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.83% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.06% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 91.15% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.35% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 87.29% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL325 Q13547 Histone deacetylase 1 85.08% 95.92%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.41% 97.33%
CHEMBL2581 P07339 Cathepsin D 84.31% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.55% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.23% 97.28%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.09% 91.71%
CHEMBL5255 O00206 Toll-like receptor 4 82.91% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.81% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.59% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.44% 95.56%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.35% 98.99%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.98% 97.21%
CHEMBL4208 P20618 Proteasome component C5 80.07% 90.00%

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.
Maianthemum atropurpureum

Cross-Links

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PubChem 73123307
LOTUS LTS0224022
wikiData Q105113485