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Phoenicanthusine

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 4f02c44b-e983-4c67-99a2-68e5d8ee499c
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (2S,17S)-8,9,13,14-tetramethoxy-3-methyl-24,26-dioxa-3,18-diazadecacyclo[19.13.2.14,12.02,17.06,11.018,35.023,27.028,36.029,34.016,37]heptatriaconta-1(35),4(37),5,7,9,11,13,15,21,23(27),28(36),29,31,33-tetradecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H32N2O6/c1-39-24-12-19-14-25(41-2)26(42-3)15-22(19)32-30(24)23(16-27(43-4)37(32)44-5)34-36(39)33-21-9-7-6-8-20(21)31-29-18(10-11-40(34)35(29)33)13-28-38(31)46-17-45-28/h6-9,12-16,34,36H,10-11,17H2,1-5H3/t34-,36-/m0/s1
InChI Key MEVPVZCCMPLQMI-GIWKVKTRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H32N2O6
Molecular Weight 612.70 g/mol
Exact Mass 612.22603674 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.67
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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(2S,17S)-8,9,13,14-tetramethoxy-3-methyl-24,26-dioxa-3,18-diazadecacyclo[19.13.2.14,12.02,17.06,11.018,35.023,27.028,36.029,34.016,37]heptatriaconta-1(35),4(37),5,7,9,11,13,15,21,23(27),28(36),29,31,33-tetradecaene

2D Structure

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2D Structure of Phoenicanthusine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9104 91.04%
Caco-2 + 0.5991 59.91%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.3486 34.86%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9949 99.49%
P-glycoprotein inhibitior + 0.9677 96.77%
P-glycoprotein substrate + 0.6271 62.71%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate + 0.5824 58.24%
CYP2D6 substrate + 0.5951 59.51%
CYP3A4 inhibition + 0.8115 81.15%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.7553 75.53%
CYP2D6 inhibition + 0.7581 75.81%
CYP1A2 inhibition + 0.7382 73.82%
CYP2C8 inhibition + 0.6782 67.82%
CYP inhibitory promiscuity + 0.8954 89.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5298 52.98%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9439 94.39%
Skin irritation - 0.7891 78.91%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis + 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9367 93.67%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8869 88.69%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8823 88.23%
Acute Oral Toxicity (c) III 0.6998 69.98%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.7425 74.25%
Thyroid receptor binding + 0.7296 72.96%
Glucocorticoid receptor binding + 0.8812 88.12%
Aromatase binding + 0.5931 59.31%
PPAR gamma + 0.7018 70.18%
Honey bee toxicity - 0.7365 73.65%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.7129 71.29%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.29% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 97.14% 92.62%
CHEMBL4040 P28482 MAP kinase ERK2 96.50% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.89% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.45% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.35% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 91.61% 92.98%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.24% 96.39%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.99% 97.31%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 89.07% 90.95%
CHEMBL2056 P21728 Dopamine D1 receptor 88.10% 91.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 88.03% 82.67%
CHEMBL2535 P11166 Glucose transporter 87.77% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.54% 89.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.97% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.65% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.34% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.09% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.68% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.66% 92.38%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.66% 91.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.28% 96.77%
CHEMBL2581 P07339 Cathepsin D 83.15% 98.95%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.99% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.62% 95.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.44% 82.38%
CHEMBL3706 P78536 ADAM17 81.42% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.03% 97.14%
CHEMBL3820 P35557 Hexokinase type IV 80.74% 91.96%

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.
Phoenicanthus obliquus

Cross-Links

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PubChem 10865014
LOTUS LTS0038768
wikiData Q105162442