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16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-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 f45d7ee1-5747-4d74-b4ae-972b22c640e7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6C(OC7=O)(C)C8CCC(O8)(C)C)C)O)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6C(OC7=O)(C)C8CCC(O8)(C)C)C)O)C)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O
InChI InChI=1S/C54H86O23/c1-22-40(73-46-39(65)42(35(61)27(20-56)71-46)74-45-38(64)41(67-9)34(60)26(19-55)70-45)36(62)37(63)44(69-22)75-43-33(59)25(57)21-68-47(43)72-31-14-16-51(6)24-18-30(58)54-29(53(8,77-48(54)66)32-13-15-49(2,3)76-32)12-17-52(54,7)23(24)10-11-28(51)50(31,4)5/h18,22-23,25-47,55-65H,10-17,19-21H2,1-9H3
InChI Key PYJMXPAHAMSMAF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H86O23
Molecular Weight 1103.20 g/mol
Exact Mass 1102.55598899 g/mol
Topological Polar Surface Area (TPSA) 341.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 23
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-10-hydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8862 88.62%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8521 85.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8046 80.46%
OATP1B3 inhibitior + 0.9022 90.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.6619 66.19%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8619 86.19%
CYP3A4 inhibition - 0.8906 89.06%
CYP2C9 inhibition - 0.8581 85.81%
CYP2C19 inhibition - 0.8994 89.94%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.9152 91.52%
CYP2C8 inhibition + 0.7434 74.34%
CYP inhibitory promiscuity - 0.9262 92.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5155 51.55%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.6028 60.28%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8012 80.12%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6580 65.80%
skin sensitisation - 0.8979 89.79%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7946 79.46%
Acute Oral Toxicity (c) I 0.5927 59.27%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.7651 76.51%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.7673 76.73%
Aromatase binding + 0.6425 64.25%
PPAR gamma + 0.8283 82.83%
Honey bee toxicity - 0.6160 61.60%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9363 93.63%

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 98.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.20% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.06% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.91% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.63% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.73% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.57% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.03% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.24% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.41% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.13% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.95% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.90% 97.25%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.63% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.98% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.78% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.00% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.15% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.74% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.12% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74052287
LOTUS LTS0055565
wikiData Q105216624