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[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-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 bf4fa450-af0c-48b0-aa28-03141aa47a4e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-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/C44H66O21/c1-18-36(64-40-35(55)32(52)37(26(16-46)63-40)65-39-33(53)30(50)29(49)25(15-45)62-39)31(51)34(54)38(59-18)61-21-7-10-41(3)23(13-21)24(60-19(2)47)14-43(56)27(41)9-11-42(4)22(8-12-44(42,43)57)20-5-6-28(48)58-17-20/h5-6,17-18,21-27,29-40,45-46,49-57H,7-16H2,1-4H3
InChI Key OKATZWGXQGDSHL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H66O21
Molecular Weight 931.00 g/mol
Exact Mass 930.40965911 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -2.60
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-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 + 0.7128 71.28%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7614 76.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7037 70.37%
BSEP inhibitior + 0.8574 85.74%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.5319 53.19%
CYP3A4 substrate + 0.7412 74.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition - 0.7807 78.07%
CYP2C9 inhibition - 0.9183 91.83%
CYP2C19 inhibition - 0.9053 90.53%
CYP2D6 inhibition - 0.9584 95.84%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.6478 64.78%
CYP inhibitory promiscuity - 0.9527 95.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6551 65.51%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.7145 71.45%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8121 81.21%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6979 69.79%
skin sensitisation - 0.9434 94.34%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8946 89.46%
Acute Oral Toxicity (c) I 0.5792 57.92%
Estrogen receptor binding + 0.8547 85.47%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.5423 54.23%
Glucocorticoid receptor binding + 0.7446 74.46%
Aromatase binding + 0.6420 64.20%
PPAR gamma + 0.8161 81.61%
Honey bee toxicity - 0.6660 66.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9613 96.13%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.76% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.57% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.48% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.13% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.99% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.90% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.50% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.12% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.97% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.41% 97.36%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.64% 97.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.44% 89.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.82% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.57% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.13% 95.89%

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 163090282
LOTUS LTS0184526
wikiData Q105193438