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methyl (1R,4R,5R,8S,10S,11S,12R,13R,16R,17R,18S)-10-(4-methoxybenzoyl)oxy-4,5,9,9,12-pentamethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-11-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 57bb0585-d355-4778-8d4d-7b8bb72970c5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl (1R,4R,5R,8S,10S,11S,12R,13R,16R,17R,18S)-10-(4-methoxybenzoyl)oxy-4,5,9,9,12-pentamethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-11-carboxylate
SMILES (Canonical) CC(=C)C12CCC3(C1C4CCC5C(C4(CC3)C)(CCC6C5(C(C(C6(C)C)OC(=O)C7=CC=C(C=C7)OC)C(=O)OC)C)C)C(=O)O2
SMILES (Isomeric) CC(=C)[C@]12CC[C@]3([C@H]1[C@H]4CC[C@H]5[C@]([C@@]4(CC3)C)(CC[C@H]6[C@@]5([C@@H]([C@@H](C6(C)C)OC(=O)C7=CC=C(C=C7)OC)C(=O)OC)C)C)C(=O)O2
InChI InChI=1S/C39H52O7/c1-22(2)39-21-20-38(33(42)46-39)19-18-35(5)25(29(38)39)14-15-27-36(35,6)17-16-26-34(3,4)30(28(32(41)44-9)37(26,27)7)45-31(40)23-10-12-24(43-8)13-11-23/h10-13,25-30H,1,14-21H2,2-9H3/t25-,26-,27+,28+,29-,30+,35-,36-,37+,38-,39-/m1/s1
InChI Key PSZQSRHVPFUXNO-VOFSXYFNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O7
Molecular Weight 632.80 g/mol
Exact Mass 632.37130399 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 9.10
Atomic LogP (AlogP) 7.57
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,4R,5R,8S,10S,11S,12R,13R,16R,17R,18S)-10-(4-methoxybenzoyl)oxy-4,5,9,9,12-pentamethyl-20-oxo-18-prop-1-en-2-yl-19-oxahexacyclo[16.2.2.01,17.04,16.05,13.08,12]docosane-11-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.8041 80.41%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7578 75.78%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8363 83.63%
OATP1B3 inhibitior - 0.3045 30.45%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9870 98.70%
P-glycoprotein inhibitior + 0.8312 83.12%
P-glycoprotein substrate + 0.5528 55.28%
CYP3A4 substrate + 0.7392 73.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition + 0.7826 78.26%
CYP2C9 inhibition - 0.7180 71.80%
CYP2C19 inhibition + 0.5238 52.38%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition + 0.6344 63.44%
CYP2C8 inhibition + 0.7568 75.68%
CYP inhibitory promiscuity - 0.7257 72.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6308 63.08%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.6815 68.15%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7785 77.85%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.7732 77.32%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6481 64.81%
Acute Oral Toxicity (c) III 0.3214 32.14%
Estrogen receptor binding + 0.7476 74.76%
Androgen receptor binding + 0.7803 78.03%
Thyroid receptor binding + 0.5790 57.90%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7657 76.57%
PPAR gamma + 0.7267 72.67%
Honey bee toxicity - 0.6501 65.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 1.0000 100.00%

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%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.45% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.78% 95.89%
CHEMBL4208 P20618 Proteasome component C5 93.73% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.84% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.80% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 90.57% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.95% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.87% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 89.02% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.70% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.34% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 85.68% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.58% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.32% 97.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.36% 87.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.01% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.49% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.95% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.25% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.46% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.45% 94.33%
CHEMBL2535 P11166 Glucose transporter 80.73% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.52% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.20% 93.00%

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.
Alphitonia excelsa

Cross-Links

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PubChem 163186571
LOTUS LTS0165563
wikiData Q105214498