PlantaeDB Logo
Login Sign-up

[4,5-dihydroxy-2-[[11-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] acetate

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 517e5b3a-ee2d-40bb-bc63-c6ea537c89a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [4,5-dihydroxy-2-[[11-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] acetate
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CC(C3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)C)C)O)C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CC(C3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)C)C)O)C)O)C
InChI InChI=1S/C38H64O9/c1-21(2)11-10-15-38(9,44)23-12-17-36(7)24(23)19-25(41)32-35(6)16-14-28(34(4,5)27(35)13-18-37(32,36)8)47-33-31(45-22(3)40)30(43)29(42)26(20-39)46-33/h11,23-33,39,41-44H,10,12-20H2,1-9H3
InChI Key NOMXOVULEDPEFE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H64O9
Molecular Weight 664.90 g/mol
Exact Mass 664.45503361 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4,5-dihydroxy-2-[[11-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8712 87.12%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8200 82.00%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.7090 70.90%
OATP1B3 inhibitior + 0.8105 81.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6818 68.18%
BSEP inhibitior + 0.5546 55.46%
P-glycoprotein inhibitior + 0.8385 83.85%
P-glycoprotein substrate - 0.7702 77.02%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8887 88.87%
CYP3A4 inhibition - 0.8847 88.47%
CYP2C9 inhibition - 0.7812 78.12%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8143 81.43%
CYP2C8 inhibition + 0.6069 60.69%
CYP inhibitory promiscuity - 0.9095 90.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7208 72.08%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9153 91.53%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7505 75.05%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5539 55.39%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8359 83.59%
Acute Oral Toxicity (c) III 0.4800 48.00%
Estrogen receptor binding + 0.6654 66.54%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding - 0.5816 58.16%
Glucocorticoid receptor binding + 0.6878 68.78%
Aromatase binding + 0.7194 71.94%
PPAR gamma + 0.6836 68.36%
Honey bee toxicity - 0.6084 60.84%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9603 96.03%

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 98.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.61% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.23% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.62% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.37% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.82% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.65% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.04% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.85% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.97% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 85.70% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.58% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 85.47% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.49% 89.50%
CHEMBL5028 O14672 ADAM10 83.74% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.46% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.99% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.89% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.62% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.22% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.17% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.75% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.37% 92.62%

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.
Betula ermanii

Cross-Links

Top
PubChem 73046907
LOTUS LTS0062093
wikiData Q105182649