Budmunchiamine K - Compound Card

Budmunchiamine K

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Budmunchiamine K

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Spermine Alkaloid
Canonical Smiles CCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(CCCN1C)C
InChI InChI=1S/C31H64N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-29-31(36)32-23-20-26-33(2)24-18-19-25-34(3)27-21-28-35(30)4/h30H,5-29H2,1-4H3,(H,32,36)
InChIKey GSMYBFYZGNCTTL-UHFFFAOYSA-N
Formula C31H64N4O
HBA 4
HBD 1
MW 508.88
Rotatable Bonds 14
TPSA 38.82
LogP 6.71
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 508.51
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Albizia schimperiana Leguminosae/Fabaceae Plantae 210371

Showing of synonyms

  • Samoylenko V, Jacob MR, et al. (2009). Antimicrobial, antiparasitic and cytotoxic spermine alkaloids from Albizia schimperiana.. Natural Product Communications,2009,4(6),791-796. [View] [PubMed]
Pubchem: 10097795
Nmrshiftdb2: 70058666

No compound-protein relationship available.

Structure

SMILES: O=C1CCNCCCNCCCCNCCCN1

Level: 0

Mol. Weight: 508.88 g/mol

Antimalarial
Antimicrobial

Absorption

Caco-2 (logPapp)
-5.1
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.83
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.44

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.02
Plasma Protein Binding
34.38
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
2.47
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.71
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.04
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.33
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
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
-319.93
Rat (Acute)
2.8
Rat (Chronic Oral)
2.25
Fathead Minnow
4.38
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
488.4
Hydration Free Energy
-3.31
Log(D) at pH=7.4
4.65
Log(P)
6.64
Log S
-3.74
Log(Vapor Pressure)
-9.33
Melting Point
85.81
pKa Acid
8.67
pKa Basic
7.28
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.9005
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.9005
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.8945
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.8945
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7875
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7875
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7699
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7699
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7475
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7475
Beta-glucosidase 1 P48825 BGL1_ASPAC Aspergillus aculeatus 3 0.7415
Beta-glucosidase 1 P48825 BGL1_ASPAC Aspergillus aculeatus 3 0.7415
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7328
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7328
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7219
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7219
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7154
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7154
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7086
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7086
Di-or tripeptide:H+ symporter Q5M4H8 Q5M4H8_STRT2 Streptococcus thermophilus 3 0.7074
Di-or tripeptide:H+ symporter Q5M4H8 Q5M4H8_STRT2 Streptococcus thermophilus 3 0.7074
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7021
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7021
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7018
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7018

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