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[17-[1-(2-Hydroxypropan-2-yl)-2,7-dioxabicyclo[4.1.0]heptan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-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 aae2819b-d540-4d54-9517-10659f5bd375
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-[1-(2-hydroxypropan-2-yl)-2,7-dioxabicyclo[4.1.0]heptan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC6C(O6)(OC5)C(C)(C)O)C)C)(C)C
SMILES (Isomeric) CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC6C(O6)(OC5)C(C)(C)O)C)C)(C)C
InChI InChI=1S/C32H46O6/c1-18(33)37-25-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,25)8)19-15-26-32(38-26,36-17-19)28(4,5)35/h10,12,14,19-20,22-23,25-26,35H,9,11,13,15-17H2,1-8H3
InChI Key AQTLFNLUWPHUKR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O6
Molecular Weight 526.70 g/mol
Exact Mass 526.32943918 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[1-(2-Hydroxypropan-2-yl)-2,7-dioxabicyclo[4.1.0]heptan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-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 + 0.9690 96.90%
Caco-2 - 0.7573 75.73%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8709 87.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8009 80.09%
OATP1B3 inhibitior + 0.9097 90.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8496 84.96%
P-glycoprotein inhibitior + 0.7592 75.92%
P-glycoprotein substrate + 0.5213 52.13%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9039 90.39%
CYP3A4 inhibition - 0.8621 86.21%
CYP2C9 inhibition - 0.7869 78.69%
CYP2C19 inhibition - 0.9082 90.82%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.7681 76.81%
CYP2C8 inhibition + 0.7147 71.47%
CYP inhibitory promiscuity - 0.9101 91.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5793 57.93%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.5775 57.75%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6467 64.67%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8457 84.57%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.4861 48.61%
Acute Oral Toxicity (c) I 0.5220 52.20%
Estrogen receptor binding + 0.7521 75.21%
Androgen receptor binding + 0.7249 72.49%
Thyroid receptor binding + 0.5765 57.65%
Glucocorticoid receptor binding + 0.7343 73.43%
Aromatase binding + 0.7093 70.93%
PPAR gamma + 0.6798 67.98%
Honey bee toxicity - 0.7476 74.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.64% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.17% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.59% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.20% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.19% 100.00%
CHEMBL5028 O14672 ADAM10 87.63% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.91% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.68% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.06% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.63% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.59% 82.69%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.71% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.65% 96.77%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.79% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.92% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.29% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.03% 94.00%

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.
Azadirachta indica

Cross-Links

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PubChem 162874246
LOTUS LTS0054954
wikiData Q104917066