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Protoxylocarpin F

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 abe42644-699d-4704-941a-a55ff7cb4fbb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-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)C5CC(OC5)C(C(C)(C)O)O)C)C)(C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](OC5)[C@H](C(C)(C)O)O)C)C
InChI InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27-,30+,31-,32+/m1/s1
InChI Key GYXZUMLIUNJOEV-QSKPJDOHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEMBL1075700

2D Structure

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2D Structure of Protoxylocarpin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 - 0.7551 75.51%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.9029 90.29%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.7942 79.42%
OATP1B3 inhibitior + 0.8755 87.55%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8358 83.58%
P-glycoprotein inhibitior + 0.6810 68.10%
P-glycoprotein substrate + 0.5430 54.30%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9004 90.04%
CYP3A4 inhibition - 0.8230 82.30%
CYP2C9 inhibition - 0.6555 65.55%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.7304 73.04%
CYP2C8 inhibition + 0.6662 66.62%
CYP inhibitory promiscuity - 0.8884 88.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5012 50.12%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9478 94.78%
Skin irritation - 0.5281 52.81%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6440 64.40%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.5827 58.27%
Acute Oral Toxicity (c) I 0.4102 41.02%
Estrogen receptor binding + 0.7225 72.25%
Androgen receptor binding + 0.6980 69.80%
Thyroid receptor binding + 0.5631 56.31%
Glucocorticoid receptor binding + 0.7271 72.71%
Aromatase binding + 0.6613 66.13%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.47% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.38% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.49% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.08% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.58% 97.09%
CHEMBL5028 O14672 ADAM10 90.30% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.73% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.35% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.48% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.61% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.14% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 86.60% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.52% 96.77%
CHEMBL2581 P07339 Cathepsin D 86.08% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.74% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.71% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.70% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.62% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.41% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.03% 95.56%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.02% 94.97%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.96% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.65% 93.04%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.37% 85.31%

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.
Xylocarpus granatum

Cross-Links

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PubChem 44614138
NPASS NPC16163
LOTUS LTS0123477
wikiData Q105024237