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[8,12,14-trihydroxy-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 dad7ff28-237b-44a1-9fa0-4acd8e23b11c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [8,12,14-trihydroxy-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(C(C2)C(CC4(C3CC(C5(C4(CCC5C6=COC(=O)C=C6)O)C)O)O)OC(=O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)C(CC4(C3CC(C5(C4(CCC5C6=COC(=O)C=C6)O)C)O)O)OC(=O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C39H58O17/c1-17-32(56-34-30(46)29(45)28(44)24(15-40)55-34)33(50-5)31(47)35(52-17)54-20-8-10-36(3)22(12-20)23(53-18(2)41)14-38(48)25(36)13-26(42)37(4)21(9-11-39(37,38)49)19-6-7-27(43)51-16-19/h6-7,16-17,20-26,28-35,40,42,44-49H,8-15H2,1-5H3
InChI Key YYYAOINGISELNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O17
Molecular Weight 798.90 g/mol
Exact Mass 798.36740038 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.80
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8,12,14-trihydroxy-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 - 0.8830 88.30%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7278 72.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7372 73.72%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6358 63.58%
CYP3A4 substrate + 0.7375 73.75%
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 + 0.6464 64.64%
CYP inhibitory promiscuity - 0.9520 95.20%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6702 67.02%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7134 71.34%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7705 77.05%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6796 67.96%
skin sensitisation - 0.9404 94.04%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9292 92.92%
Acute Oral Toxicity (c) I 0.4145 41.45%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding - 0.5071 50.71%
Glucocorticoid receptor binding + 0.7040 70.40%
Aromatase binding + 0.6410 64.10%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.6706 67.06%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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 98.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.79% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.24% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.47% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.21% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.08% 89.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.37% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.02% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.24% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.90% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.24% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.03% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.97% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.44% 89.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.75% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.62% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.61% 96.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.61% 85.49%
CHEMBL1937 Q92769 Histone deacetylase 2 83.87% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.63% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.53% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.32% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.13% 92.50%

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 163005012
LOTUS LTS0088755
wikiData Q105369005