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[6-Hydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1,2,3,3b,4,11-hexahydroindeno[4,5-h]isochromen-1-yl)-2-methyl-5-oxohept-3-en-2-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 e8eb0ffd-a474-4fc8-9bfe-0bd9f034edf2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [6-hydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1,2,3,3b,4,11-hexahydroindeno[4,5-h]isochromen-1-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate
SMILES (Canonical) CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O
SMILES (Isomeric) CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3=COC(=O)C4(C)C)C)C)C)O)O
InChI InChI=1S/C31H42O8/c1-17(32)39-26(2,3)13-12-22(34)31(9,37)24-20(33)14-28(6)21-11-10-18-19(16-38-25(36)27(18,4)5)30(21,8)23(35)15-29(24,28)7/h10,12-13,16,20-21,24,33,37H,11,14-15H2,1-9H3
InChI Key HYFYMBIOLAVRJT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O8
Molecular Weight 542.70 g/mol
Exact Mass 542.28796829 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 8
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 [6-Hydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1,2,3,3b,4,11-hexahydroindeno[4,5-h]isochromen-1-yl)-2-methyl-5-oxohept-3-en-2-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 + 0.9613 96.13%
Caco-2 - 0.7093 70.93%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7097 70.97%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9598 95.98%
P-glycoprotein inhibitior + 0.7756 77.56%
P-glycoprotein substrate - 0.5068 50.68%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9034 90.34%
CYP3A4 inhibition - 0.6065 60.65%
CYP2C9 inhibition - 0.9046 90.46%
CYP2C19 inhibition - 0.9244 92.44%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.8506 85.06%
CYP2C8 inhibition + 0.5874 58.74%
CYP inhibitory promiscuity - 0.8946 89.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5441 54.41%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9051 90.51%
Skin irritation + 0.5553 55.53%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5898 58.98%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5894 58.94%
skin sensitisation - 0.7992 79.92%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6785 67.85%
Acute Oral Toxicity (c) I 0.7164 71.64%
Estrogen receptor binding + 0.7193 71.93%
Androgen receptor binding + 0.7022 70.22%
Thyroid receptor binding + 0.6429 64.29%
Glucocorticoid receptor binding + 0.7520 75.20%
Aromatase binding + 0.7489 74.89%
PPAR gamma + 0.6180 61.80%
Honey bee toxicity - 0.7252 72.52%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9888 98.88%

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 96.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.48% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.20% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.51% 96.95%
CHEMBL2581 P07339 Cathepsin D 94.23% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.49% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.04% 85.14%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.79% 96.39%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.55% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.50% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.31% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.65% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 85.00% 97.05%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.92% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.99% 99.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.53% 95.69%
CHEMBL217 P14416 Dopamine D2 receptor 82.37% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.51% 85.31%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.39% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.18% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.04% 91.24%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.81% 85.30%

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.
Luffa operculata

Cross-Links

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PubChem 85315361
LOTUS LTS0065258
wikiData Q105313803