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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6bR,8aR,12aR,14bS)-2,2,6b,9,9,12a,14b-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-4a-carboxylate

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 74a9628c-3d36-490a-8394-3cc6279b0918
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6bR,8aR,12aR,14bS)-2,2,6b,9,9,12a,14b-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(19-49)62-39(37(58)34(38)55)60-20-26-31(52)33(54)36(57)41(63-26)65-42(59)48-16-11-23-24(47(48,8)21-43(2,3)17-18-48)9-10-28-45(23,6)14-12-27-44(4,5)29(50)13-15-46(27,28)7/h22,25-28,30-41,49,51-58H,9-21H2,1-8H3/t22-,25+,26+,27-,28-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,45-,46-,47-,48-/m0/s1
InChI Key QDTILZGOTPCFKZ-OVPMORFKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O17
Molecular Weight 925.10 g/mol
Exact Mass 924.50825095 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6bR,8aR,12aR,14bS)-2,2,6b,9,9,12a,14b-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8275 82.75%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.8490 84.90%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.5121 51.21%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.6653 66.53%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.5808 58.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7509 75.09%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8138 81.38%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8491 84.91%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding - 0.5721 57.21%
Glucocorticoid receptor binding + 0.7288 72.88%
Aromatase binding + 0.6713 67.13%
PPAR gamma + 0.8044 80.44%
Honey bee toxicity - 0.6693 66.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.48% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 95.03% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.86% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.64% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.99% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 89.74% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.24% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.38% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.74% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.05% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.90% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.22% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.50% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.27% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.06% 95.83%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.84% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.81% 95.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.65% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 80.31% 94.75%
CHEMBL5028 O14672 ADAM10 80.30% 97.50%

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.
Heptapleurum bodinieri

Cross-Links

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PubChem 162911543
LOTUS LTS0084478
wikiData Q105218961