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[(3S,6R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-6-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

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Internal ID 5e1b5986-5a27-4b43-b51b-c57f359a31a8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [(3S,6R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H54O15/c1-17-33(53-35-31(45)29(43)28(42)26(15-39)52-35)30(44)32(46)34(49-17)51-20-7-10-36(3)22-8-11-37(4)21(19-5-6-27(41)48-16-19)9-12-38(37,47)23(22)14-25(24(36)13-20)50-18(2)40/h5-6,13,16-17,20-23,25-26,28-35,39,42-47H,7-12,14-15H2,1-4H3/t17-,20-,21+,22-,23+,25+,26+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-/m0/s1
InChI Key QDABPASAEFZCGV-GORMDFTJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O15
Molecular Weight 750.80 g/mol
Exact Mass 750.34627101 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.38
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,6R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9170 91.70%
Caco-2 - 0.8864 88.64%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8297 82.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.8633 86.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.7896 78.96%
P-glycoprotein inhibitior + 0.7301 73.01%
P-glycoprotein substrate - 0.5308 53.08%
CYP3A4 substrate + 0.7295 72.95%
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 + 0.7337 73.37%
CYP inhibitory promiscuity - 0.8888 88.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5817 58.17%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9177 91.77%
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 + 0.7515 75.15%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6604 66.04%
skin sensitisation - 0.9209 92.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8056 80.56%
Acute Oral Toxicity (c) I 0.7810 78.10%
Estrogen receptor binding + 0.8185 81.85%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding - 0.5268 52.68%
Glucocorticoid receptor binding + 0.6947 69.47%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.7343 73.43%
Honey bee toxicity - 0.6682 66.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9905 99.05%

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 98.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.07% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.30% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.87% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.40% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.80% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.57% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 92.95% 87.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.47% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.01% 89.44%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.38% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.31% 97.25%
CHEMBL4208 P20618 Proteasome component C5 86.92% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.73% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.29% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.24% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.83% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.54% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.90% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 83.85% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.85% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.94% 89.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.14% 86.92%

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.
Drimia maritima

Cross-Links

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PubChem 10700252
NPASS NPC208503
LOTUS LTS0045260
wikiData Q105218689