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Ficseptin B

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 6832e45c-c797-44da-a345-4faee7643b0a
Taxonomy Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines
IUPAC Name (23R)-12,13-dimethoxy-5,7-dioxa-19-azahexacyclo[15.7.0.02,10.04,8.011,16.019,23]tetracosa-1(17),2,4(8),9,11(16),12,14-heptaene
SMILES (Canonical) COC1=C(C2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC6=C(C=C52)OCO6)OC
SMILES (Isomeric) COC1=C(C2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC6=C(C=C52)OCO6)OC
InChI InChI=1S/C23H23NO4/c1-25-19-6-5-14-18-11-24-7-3-4-13(24)8-15(18)16-9-20-21(28-12-27-20)10-17(16)22(14)23(19)26-2/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3/t13-/m1/s1
InChI Key DQOBBQHFSSGFDW-CYBMUJFWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H23NO4
Molecular Weight 377.40 g/mol
Exact Mass 377.16270821 g/mol
Topological Polar Surface Area (TPSA) 40.20 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ficseptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9652 96.52%
Caco-2 + 0.8503 85.03%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4777 47.77%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.9309 93.09%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.6961 69.61%
P-glycoprotein substrate - 0.5117 51.17%
CYP3A4 substrate + 0.5721 57.21%
CYP2C9 substrate - 0.6129 61.29%
CYP2D6 substrate + 0.7342 73.42%
CYP3A4 inhibition + 0.8088 80.88%
CYP2C9 inhibition - 0.8632 86.32%
CYP2C19 inhibition + 0.8407 84.07%
CYP2D6 inhibition + 0.9041 90.41%
CYP1A2 inhibition + 0.8849 88.49%
CYP2C8 inhibition + 0.4570 45.70%
CYP inhibitory promiscuity + 0.8383 83.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5826 58.26%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9723 97.23%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8469 84.69%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.8507 85.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4710 47.10%
Acute Oral Toxicity (c) III 0.5252 52.52%
Estrogen receptor binding + 0.8102 81.02%
Androgen receptor binding + 0.6653 66.53%
Thyroid receptor binding + 0.5550 55.50%
Glucocorticoid receptor binding + 0.8274 82.74%
Aromatase binding + 0.6213 62.13%
PPAR gamma + 0.6052 60.52%
Honey bee toxicity - 0.8463 84.63%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.7866 78.66%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.80% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.06% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.61% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 95.34% 89.62%
CHEMBL3438 Q05513 Protein kinase C zeta 93.52% 88.48%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 93.43% 90.95%
CHEMBL5747 Q92793 CREB-binding protein 92.43% 95.12%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.89% 91.11%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 91.48% 91.43%
CHEMBL240 Q12809 HERG 91.45% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.04% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.98% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.88% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.55% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.36% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.81% 98.75%
CHEMBL2581 P07339 Cathepsin D 88.52% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.15% 93.99%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.91% 82.38%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.11% 82.67%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.96% 80.96%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.36% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.76% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.61% 94.80%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 84.45% 96.86%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.13% 95.53%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.11% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.67% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.70% 95.78%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.12% 96.00%

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.
Ficus septica

Cross-Links

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PubChem 11245870
LOTUS LTS0019173
wikiData Q104987052