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methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-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 8127f121-0a6c-48a8-8781-9362bc52e7c9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42O14/c1-16(2)31(43)51-30-26(49-19(5)40)28-34(6)14-13-23(41)37(9,33(45)46-10)27(34)25(48-18(4)39)29(42)36(28,8)22-12-11-21(35(22,30)7)20-15-24(47-17(3)38)50-32(20)44/h12-16,21,24,26,28,30H,11H2,1-10H3/t21-,24?,26+,28+,30-,34-,35-,36-,37-/m0/s1
InChI Key DXLFKVGWUIBOJK-MENKIJNDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O14
Molecular Weight 710.70 g/mol
Exact Mass 710.25745601 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4R,8R,9R,10R,11R,12R,13S,17R)-6,11-diacetyloxy-17-(2-acetyloxy-5-oxo-2H-furan-4-yl)-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 - 0.8327 83.27%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7148 71.48%
OATP2B1 inhibitior + 0.5743 57.43%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.8818 88.18%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.8659 86.59%
P-glycoprotein substrate + 0.6154 61.54%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9048 90.48%
CYP3A4 inhibition - 0.5177 51.77%
CYP2C9 inhibition - 0.7528 75.28%
CYP2C19 inhibition - 0.7605 76.05%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.6989 69.89%
CYP2C8 inhibition + 0.6572 65.72%
CYP inhibitory promiscuity + 0.5559 55.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4560 45.60%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.8951 89.51%
Skin irritation - 0.6945 69.45%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6709 67.09%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.7341 73.41%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6422 64.22%
Acute Oral Toxicity (c) III 0.6505 65.05%
Estrogen receptor binding + 0.7950 79.50%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding + 0.6200 62.00%
Glucocorticoid receptor binding + 0.7914 79.14%
Aromatase binding + 0.6227 62.27%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.6837 68.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9874 98.74%

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 98.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.78% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.71% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.03% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.54% 91.07%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.10% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.77% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.83% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.27% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.46% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.00% 92.62%
CHEMBL230 P35354 Cyclooxygenase-2 84.85% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.56% 97.25%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.32% 80.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.27% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.02% 97.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.20% 81.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.01% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.93% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.30% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.75% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.49% 94.80%
CHEMBL5028 O14672 ADAM10 80.27% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.14% 95.71%

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.
Trichilia hirta

Cross-Links

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PubChem 162925118
LOTUS LTS0167632
wikiData Q104991062