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methyl 11-acetyloxy-6-hydroxy-17-(2-hydroxy-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 c754a605-1830-4914-8dfd-b230b5ba6109
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl 11-acetyloxy-6-hydroxy-17-(2-hydroxy-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/C33H38O12/c1-14(2)27(39)45-26-22(43-15(3)34)24-30(4)12-11-19(35)33(7,29(41)42-8)23(30)21(37)25(38)32(24,6)18-10-9-17(31(18,26)5)16-13-20(36)44-28(16)40/h10-14,17,20,22,24,26,36-37H,9H2,1-8H3
InChI Key LSLCJRYTIZGMGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O12
Molecular Weight 626.60 g/mol
Exact Mass 626.23632664 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 11-acetyloxy-6-hydroxy-17-(2-hydroxy-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 + 0.9921 99.21%
Caco-2 - 0.8064 80.64%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7422 74.22%
OATP2B1 inhibitior - 0.7113 71.13%
OATP1B1 inhibitior + 0.8082 80.82%
OATP1B3 inhibitior + 0.8444 84.44%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8614 86.14%
P-glycoprotein inhibitior + 0.8325 83.25%
P-glycoprotein substrate + 0.6130 61.30%
CYP3A4 substrate + 0.7175 71.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.7238 72.38%
CYP2C9 inhibition - 0.6769 67.69%
CYP2C19 inhibition - 0.8300 83.00%
CYP2D6 inhibition - 0.9215 92.15%
CYP1A2 inhibition - 0.7813 78.13%
CYP2C8 inhibition + 0.6193 61.93%
CYP inhibitory promiscuity - 0.5731 57.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.5613 56.13%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.6447 64.47%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.5274 52.74%
Human Ether-a-go-go-Related Gene inhibition - 0.5061 50.61%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.5553 55.53%
skin sensitisation - 0.7699 76.99%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6190 61.90%
Acute Oral Toxicity (c) III 0.5405 54.05%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.7022 70.22%
Thyroid receptor binding + 0.6092 60.92%
Glucocorticoid receptor binding + 0.8024 80.24%
Aromatase binding + 0.6099 60.99%
PPAR gamma + 0.7559 75.59%
Honey bee toxicity - 0.6300 63.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9827 98.27%

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 99.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.31% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.28% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.77% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.66% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.15% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.09% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 86.34% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.21% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.30% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.52% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.01% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.23% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.89% 99.17%
CHEMBL5028 O14672 ADAM10 80.08% 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.
Trichilia hirta

Cross-Links

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PubChem 162820285
LOTUS LTS0011655
wikiData Q104171278