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(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-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 a7d7ad0c-86ab-4196-84a4-482891515a6f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H96O31/c1-7-27(66)30-14-24(2)61(92-30)15-35(69)59(6)26-8-9-34-56(3,25(26)10-13-58(59,61)5)12-11-36(57(34,4)21-64)87-50-44(77)42(75)40(73)33(86-50)20-82-52-46(37(70)28(67)18-80-52)90-54-48(91-55-49(78)60(79,22-65)23-83-55)45(41(74)32(17-63)85-54)88-53-47(38(71)29(68)19-81-53)89-51-43(76)39(72)31(16-62)84-51/h24,28-34,36-55,62-65,67-68,70-79H,7-23H2,1-6H3/t24-,28+,29-,30+,31+,32-,33-,34-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59-,60-,61+/m1/s1
InChI Key PAJBDZQQSZVJGC-IARIBIPGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H96O31
Molecular Weight 1325.40 g/mol
Exact Mass 1324.5935563 g/mol
Topological Polar Surface Area (TPSA) 478.00 Ų
XlogP -5.80
Atomic LogP (AlogP) -5.72
H-Bond Acceptor 31
H-Bond Donor 16
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8843 88.43%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8293 82.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8191 81.91%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9485 94.85%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.7290 72.90%
CYP3A4 substrate + 0.7489 74.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.6466 64.66%
CYP2C9 inhibition - 0.8830 88.30%
CYP2C19 inhibition - 0.9109 91.09%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition - 0.9156 91.56%
CYP2C8 inhibition + 0.7916 79.16%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4586 45.86%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8977 89.77%
Skin irritation + 0.6083 60.83%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8094 80.94%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6351 63.51%
skin sensitisation - 0.9298 92.98%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6438 64.38%
Acute Oral Toxicity (c) III 0.5966 59.66%
Estrogen receptor binding + 0.7599 75.99%
Androgen receptor binding + 0.7655 76.55%
Thyroid receptor binding + 0.6386 63.86%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding + 0.6574 65.74%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.6469 64.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9720 97.20%

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 97.55% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.54% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.58% 91.24%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.39% 86.92%
CHEMBL220 P22303 Acetylcholinesterase 93.02% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 91.83% 95.93%
CHEMBL259 P32245 Melanocortin receptor 4 90.01% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.86% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.63% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.49% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.46% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.27% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.18% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.16% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 87.98% 97.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.65% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 87.21% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.67% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.12% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 84.87% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.82% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.78% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.51% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.78% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 83.51% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.06% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.37% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.25% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.05% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.49% 95.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.83% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 80.72% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.47% 82.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.11% 95.83%

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.
Bellevalia romana

Cross-Links

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PubChem 162903991
LOTUS LTS0093307
wikiData Q105204552