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[3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 8529e286-4c64-4af3-81e4-c78834e10997
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O
SMILES (Isomeric) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O
InChI InChI=1S/C64H103NO31/c1-25(68)65-36-40(75)39(74)32(22-88-52-43(78)45(29(70)20-85-52)93-53-42(77)37(72)28(69)19-86-53)91-51(36)92-35-12-13-60(6)33(59(35,4)5)11-14-61(7)34(60)10-9-26-27-17-58(2,3)15-16-64(27,49(81)48(80)62(26,61)8)57(83)96-55-47(41(76)38(73)31(18-66)90-55)95-54-44(79)46(30(71)21-87-54)94-56-50(82)63(84,23-67)24-89-56/h9,27-56,66-67,69-82,84H,10-24H2,1-8H3,(H,65,68)
InChI Key ZWPURSUQQPCGDD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H103NO31
Molecular Weight 1382.50 g/mol
Exact Mass 1381.6514055 g/mol
Topological Polar Surface Area (TPSA) 501.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -5.74
H-Bond Acceptor 31
H-Bond Donor 18
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6835 68.35%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7459 74.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7213 72.13%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9756 97.56%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.6856 68.56%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.8934 89.34%
CYP2C9 inhibition - 0.8847 88.47%
CYP2C19 inhibition - 0.8986 89.86%
CYP2D6 inhibition - 0.9432 94.32%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.7842 78.42%
CYP inhibitory promiscuity - 0.8193 81.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4535 45.35%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.6970 69.70%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7960 79.60%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6584 65.84%
skin sensitisation - 0.8553 85.53%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6852 68.52%
Acute Oral Toxicity (c) III 0.6762 67.62%
Estrogen receptor binding + 0.6813 68.13%
Androgen receptor binding + 0.7625 76.25%
Thyroid receptor binding + 0.6965 69.65%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.6845 68.45%
PPAR gamma + 0.8187 81.87%
Honey bee toxicity - 0.6543 65.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9407 94.07%

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 99.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.15% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.68% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.53% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 92.32% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.13% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.11% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.94% 95.50%
CHEMBL2581 P07339 Cathepsin D 89.32% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.17% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.18% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL5028 O14672 ADAM10 86.39% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.48% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 85.05% 92.50%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 84.94% 94.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.86% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.42% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.87% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.08% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.05% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 83.04% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.71% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.40% 97.36%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.00% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.90% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.82% 95.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.66% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL4581 P52732 Kinesin-like protein 1 81.40% 93.18%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.06% 91.24%

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.
Entada rheedii

Cross-Links

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PubChem 75091347
LOTUS LTS0107359
wikiData Q105385141