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[8,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 7a3942bf-d038-486e-80e9-ce86f7269325
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [8,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4(CC(C3C2)OC(=O)C)O)O)C6=COC(=O)C=C6)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4(CC(C3C2)OC(=O)C)O)O)C6=COC(=O)C=C6)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C39H58O16/c1-18-32(55-34-30(45)29(44)28(43)25(16-40)54-34)33(49-5)31(46)35(51-18)53-21-8-11-36(3)23(14-21)24(52-19(2)41)15-38(47)26(36)10-12-37(4)22(9-13-39(37,38)48)20-6-7-27(42)50-17-20/h6-7,17-18,21-26,28-35,40,43-48H,8-16H2,1-5H3
InChI Key HOFIPKGFFABDLM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O16
Molecular Weight 782.90 g/mol
Exact Mass 782.37248576 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 + 0.7555 75.55%
Caco-2 - 0.8827 88.27%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7278 72.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7614 76.14%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.5677 56.77%
CYP3A4 substrate + 0.7435 74.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.7347 73.47%
CYP2C9 inhibition - 0.9119 91.19%
CYP2C19 inhibition - 0.9292 92.92%
CYP2D6 inhibition - 0.9553 95.53%
CYP1A2 inhibition - 0.8801 88.01%
CYP2C8 inhibition + 0.6536 65.36%
CYP inhibitory promiscuity - 0.9520 95.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6702 67.02%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.7134 71.34%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7744 77.44%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6604 66.04%
skin sensitisation - 0.9404 94.04%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8799 87.99%
Acute Oral Toxicity (c) I 0.4145 41.45%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding - 0.5252 52.52%
Glucocorticoid receptor binding + 0.6765 67.65%
Aromatase binding + 0.6517 65.17%
PPAR gamma + 0.7650 76.50%
Honey bee toxicity - 0.6621 66.21%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9416 94.16%

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.28% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.31% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.86% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.06% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.98% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.68% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.05% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.61% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.36% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 84.08% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.66% 95.93%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.60% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.50% 97.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.43% 89.44%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.15% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.85% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.63% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 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 163035686
LOTUS LTS0168760
wikiData Q105031246