PlantaeDB Logo
Login Sign-up

[4-Hydroxy-2-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 3c9c5aed-b6f4-41a8-b42e-8df789c08cdf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [4-hydroxy-2-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)OC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)OC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C38H54O14/c1-18-32(52-34-30(44)29(43)28(42)26(16-39)51-34)31(45)33(49-19(2)40)35(48-18)50-22-9-12-36(3)21(15-22)6-7-25-24(36)10-13-37(4)23(11-14-38(25,37)46)20-5-8-27(41)47-17-20/h5,8,15,17-18,22-26,28-35,39,42-46H,6-7,9-14,16H2,1-4H3
InChI Key WRUVETXNWKWCPI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H54O14
Molecular Weight 734.80 g/mol
Exact Mass 734.35135639 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4-Hydroxy-2-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9170 91.70%
Caco-2 - 0.8834 88.34%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8297 82.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.8781 87.81%
P-glycoprotein inhibitior + 0.7402 74.02%
P-glycoprotein substrate - 0.5571 55.71%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.7112 71.12%
CYP2C9 inhibition - 0.8844 88.44%
CYP2C19 inhibition - 0.9255 92.55%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.8717 87.17%
CYP2C8 inhibition + 0.7168 71.68%
CYP inhibitory promiscuity - 0.8888 88.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5817 58.17%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9207 92.07%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6795 67.95%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6979 69.79%
skin sensitisation - 0.9209 92.09%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7736 77.36%
Acute Oral Toxicity (c) I 0.7810 78.10%
Estrogen receptor binding + 0.8080 80.80%
Androgen receptor binding + 0.7489 74.89%
Thyroid receptor binding - 0.5461 54.61%
Glucocorticoid receptor binding + 0.7030 70.30%
Aromatase binding + 0.6786 67.86%
PPAR gamma + 0.7369 73.69%
Honey bee toxicity - 0.6701 67.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9905 99.05%

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 98.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.96% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.67% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 93.99% 87.67%
CHEMBL2581 P07339 Cathepsin D 93.87% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.73% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.97% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.95% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.78% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.25% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.01% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.68% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 88.37% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.17% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.23% 97.25%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.89% 89.44%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.96% 89.67%
CHEMBL5255 O00206 Toll-like receptor 4 80.71% 92.50%
CHEMBL4208 P20618 Proteasome component C5 80.43% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.16% 97.36%

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.
Drimia maritima

Cross-Links

Top
PubChem 85237756
LOTUS LTS0142786
wikiData Q105311604