PlantaeDB Logo
Login Sign-up

6-[[5-Formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

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

Top
Internal ID 5f7e3ea5-4750-40a5-a7a7-c857c6f7ce19
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 6-[[5-formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(CC5C(CC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
InChI InChI=1S/C51H76O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)28(18-46(39,5)6)27-13-14-30-48(8)16-15-26(17-31(48)47(7,22-52)21-50(30,10)49(27,9)19-32(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)29(54)20-64-44/h11-13,22,26,28-40,44-45,53-59H,14-21,23H2,1-10H3,(H,60,61)
InChI Key MNNISJNIBQSTOR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C51H76O18
Molecular Weight 977.10 g/mol
Exact Mass 976.50316557 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-[[5-Formyl-8-hydroxy-8a-(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis(2-methylbut-2-enoyloxy)-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8275 82.75%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9572 95.72%
P-glycoprotein inhibitior + 0.7524 75.24%
P-glycoprotein substrate + 0.6608 66.08%
CYP3A4 substrate + 0.7424 74.24%
CYP2C9 substrate - 0.6097 60.97%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7718 77.18%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6248 62.48%
Human Ether-a-go-go-Related Gene inhibition + 0.6751 67.51%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6325 63.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6229 62.29%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7585 75.85%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.6066 60.66%
Glucocorticoid receptor binding + 0.8012 80.12%
Aromatase binding + 0.5888 58.88%
PPAR gamma + 0.8254 82.54%
Honey bee toxicity - 0.6861 68.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9585 95.85%

Targets

Top

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 99.22% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.33% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.30% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.71% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.63% 96.90%
CHEMBL226 P30542 Adenosine A1 receptor 87.37% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.14% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.80% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.58% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.05% 94.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.00% 89.67%
CHEMBL5028 O14672 ADAM10 84.97% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.70% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.95% 91.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.95% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.88% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.54% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.33% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.02% 93.00%
CHEMBL5957 P21589 5'-nucleotidase 80.40% 97.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.39% 97.25%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.35% 95.71%

Plants that contains it

Top
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.
Polyspora chrysandra

Cross-Links

Top
PubChem 163016207
LOTUS LTS0208734
wikiData Q105168482