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[(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[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 4560ff4f-14a6-4ed5-8188-dc87b80dc8d7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O11/c1-16-25(35)26(36)27(37)28(41-16)43-19-7-10-29(3)21(13-19)22(42-17(2)33)14-31(38)23(29)9-11-30(4)20(8-12-32(30,31)39)18-5-6-24(34)40-15-18/h5-6,15-16,19-23,25-28,35-39H,7-14H2,1-4H3/t16-,19-,20+,21+,22+,23+,25-,26+,27+,28-,29-,30+,31-,32+/m0/s1
InChI Key PKVXBEIZHOIXQK-QVIKAFPHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O11
Molecular Weight 606.70 g/mol
Exact Mass 606.30401228 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[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 + 0.8396 83.96%
Caco-2 - 0.8943 89.43%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7273 72.73%
OATP2B1 inhibitior - 0.5885 58.85%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.8353 83.53%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8608 86.08%
BSEP inhibitior + 0.7145 71.45%
P-glycoprotein inhibitior + 0.6475 64.75%
P-glycoprotein substrate - 0.5296 52.96%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.7745 77.45%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.9174 91.74%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.8587 85.87%
CYP2C8 inhibition + 0.5603 56.03%
CYP inhibitory promiscuity - 0.9718 97.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6732 67.32%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7071 70.71%
skin sensitisation - 0.9151 91.51%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8281 82.81%
Acute Oral Toxicity (c) II 0.5196 51.96%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.7225 72.25%
Thyroid receptor binding - 0.5614 56.14%
Glucocorticoid receptor binding + 0.6647 66.47%
Aromatase binding + 0.6793 67.93%
PPAR gamma + 0.6541 65.41%
Honey bee toxicity - 0.7388 73.88%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9838 98.38%

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 98.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.78% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.19% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.18% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.91% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.84% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.34% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.12% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.79% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.24% 97.33%
CHEMBL4208 P20618 Proteasome component C5 82.94% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.95% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.54% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.03% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.58% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.39% 95.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.08% 89.67%

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 162882705
LOTUS LTS0052063
wikiData Q105210701