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Methyl 3-acetyloxy-2,28-dihydroxy-2,6,7,11,15,24,28-heptamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-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 f3243b0c-f07c-4c28-94b6-b0aa8a3e75e9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl 3-acetyloxy-2,28-dihydroxy-2,6,7,11,15,24,28-heptamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H68O10/c1-24(2)31-21-34(46)27(5)14-12-13-25(3)20-35(47)40-29(7)28(6)32-22-39(53-30(8)45)43(10,51)38-17-18-42(9,50)37(54-38)16-15-26(4)19-33(32)44(40,23-36(31)48)41(49)52-11/h19,24-25,27,29,31,33,37-40,50-51H,12-18,20-23H2,1-11H3
InChI Key UDWICOQQHZPTSH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H68O10
Molecular Weight 757.00 g/mol
Exact Mass 756.48124836 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-acetyloxy-2,28-dihydroxy-2,6,7,11,15,24,28-heptamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9725 97.25%
Caco-2 - 0.8276 82.76%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.8900 89.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.8032 80.32%
P-glycoprotein substrate + 0.7266 72.66%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.6543 65.43%
CYP2C9 inhibition - 0.8516 85.16%
CYP2C19 inhibition - 0.8544 85.44%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.7191 71.91%
CYP2C8 inhibition + 0.6692 66.92%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6388 63.88%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.5143 51.43%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4718 47.18%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8015 80.15%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6008 60.08%
Acute Oral Toxicity (c) III 0.3463 34.63%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8277 82.77%
Aromatase binding + 0.7119 71.19%
PPAR gamma + 0.7026 70.26%
Honey bee toxicity - 0.7401 74.01%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9750 97.50%

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 97.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.28% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL205 P00918 Carbonic anhydrase II 90.24% 98.44%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.71% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.31% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.75% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.67% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.34% 95.50%
CHEMBL5028 O14672 ADAM10 85.21% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.03% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 83.96% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.88% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.35% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.31% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.94% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.89% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.84% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.68% 90.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.46% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.13% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.05% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.80% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.47% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.05% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.04% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163055708
LOTUS LTS0092016
wikiData Q105270549