Polysin - Compound Card

Polysin

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Polysin

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Indolosesquiterpene Alkaloid
Canonical Smiles O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2Cc2n1c1c(c2)cccc1)C)C
InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19-,22-,23+/m0/s1
InChIKey NEPLKJAINOWIJL-DHNNRRLOSA-N
Formula C23H29NO
HBA 2
HBD 0
MW 335.49
Rotatable Bonds 0
TPSA 22.0
LogP 5.33
Number Rings 5
Number Aromatic Rings 2
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.61
Exact Mass 335.22
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Polyalthia suaveolens Annonaceae Plantae 235734

Showing of synonyms

  • Ngantchou I, Nyasse B, et al. (2010). Antitrypanosomal alkaloids from Polyalthia suaveolens (Annonaceae): their effects on three selected glycolytic enzymes of Trypanosoma brucei.. Bioorganic & medicinal chemistry letters,2010, 20(12), 3495-8. [View] [PubMed]
Pubchem: 46871703
Nmrshiftdb2: 70032697
Bindingdb: 50320388

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)n3c(c2)CC4C3CCC5C4CCC(=O)C5

Level: 0

Mol. Weight: 335.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.360
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.86

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.640
Plasma Protein Binding
85.05
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
15.100
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.120
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.050
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.250
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2.410
Rat (Acute)
2.110
Rat (Chronic Oral)
1.140
Fathead Minnow
3.920
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
447.320
Hydration Free Energy
-4.560
Log(D) at pH=7.4
4.550
Log(P)
5.19
Log S
-4.95
Log(Vapor Pressure)
-7.37
Melting Point
174.17
pKa Acid
12.6
pKa Basic
6.31
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8045
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7749
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7740
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7740
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7657
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7537
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7459
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7421
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7339
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7335
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7132
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7077
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7062
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7036
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7027
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7021
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7020

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