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[(1S,2S,5S,7R,10S,18R)-5-Acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,10-dimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate

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 d86a1158-bc70-4cee-9e7e-c321485689f5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
IUPAC Name [(1S,2S,5S,7R,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,10-dimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H39NO10/c1-6-25(36)40-17-32(16-39-18(2)34)23-9-12-31(5)28(30(23,4)11-10-24(32)41-19(3)35)27(37)26-22(43-31)14-21(42-29(26)38)20-8-7-13-33-15-20/h7-8,13-15,23-24,27-28,37H,6,9-12,16-17H2,1-5H3/t23-,24+,27+,28-,30+,31+,32?/m1/s1
InChI Key CHNDKXSVDUZFCZ-DNVGYTOISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO10
Molecular Weight 597.70 g/mol
Exact Mass 597.25739644 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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SCHEMBL29711386
DTXSID00934275
[3-(Acetyloxy)-4-[(acetyloxy)methyl]-12-hydroxy-6a,12b-dimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-4-yl]methyl propanoate

2D Structure

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2D Structure of [(1S,2S,5S,7R,10S,18R)-5-Acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,10-dimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9393 93.93%
Caco-2 - 0.7788 77.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9001 90.01%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8147 81.47%
P-glycoprotein substrate + 0.5665 56.65%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.5384 53.84%
CYP2C9 inhibition - 0.7477 74.77%
CYP2C19 inhibition - 0.6144 61.44%
CYP2D6 inhibition - 0.9503 95.03%
CYP1A2 inhibition - 0.6507 65.07%
CYP2C8 inhibition + 0.8839 88.39%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6297 62.97%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.8611 86.11%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8496 84.96%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6077 60.77%
skin sensitisation - 0.9191 91.91%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8368 83.68%
Acute Oral Toxicity (c) III 0.4791 47.91%
Estrogen receptor binding + 0.8577 85.77%
Androgen receptor binding + 0.6815 68.15%
Thyroid receptor binding + 0.5938 59.38%
Glucocorticoid receptor binding + 0.7531 75.31%
Aromatase binding + 0.7510 75.10%
PPAR gamma + 0.7289 72.89%
Honey bee toxicity - 0.7413 74.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9836 98.36%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.72% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 97.64% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.16% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.50% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.05% 98.95%
CHEMBL4465 O75908 Acyl coenzyme A:cholesterol acyltransferase 2 92.39% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.40% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.23% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.02% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.09% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.59% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.31% 94.80%
CHEMBL5028 O14672 ADAM10 83.03% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.57% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 80.28% 95.93%

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.
There are no matching plants.

Cross-Links

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PubChem 192540
LOTUS LTS0224984
wikiData Q82910136