5-normethylbudmunchiamine K - Compound Card

5-normethylbudmunchiamine K

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5-normethylbudmunchiamine K

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Spermine Alkaloid
Canonical Smiles CCCCCCCCCCCCCCCC1NCCCN(C)CCCCN(CCCNC(=O)C1)C
InChI InChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-23-20-27-34(3)25-18-17-24-33(2)26-19-22-31-29/h29,31H,4-28H2,1-3H3,(H,32,35)
InChIKey CPTVXANOOLZOCG-UHFFFAOYSA-N
Formula C30H62N4O
HBA 4
HBD 2
MW 494.85
Rotatable Bonds 14
TPSA 47.61
LogP 6.37
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 494.49
Number of Lipinski Rule Violations 1
# 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: 44566834

No compound-protein relationship available.

Structure

SMILES: O=C1CCNCCCNCCCCNCCCN1

Level: 0

Mol. Weight: 494.85 g/mol

Antimalarial
Antimicrobial
Cytotoxic

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.82
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.55

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.07
Plasma Protein Binding
39.13
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
Non-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
2.13
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
1.01
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.03
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
-211.66
Rat (Acute)
2.78
Rat (Chronic Oral)
2.32
Fathead Minnow
4.03
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
491.15
Hydration Free Energy
-3.46
Log(D) at pH=7.4
4.54
Log(P)
6.13
Log S
-3.75
Log(Vapor Pressure)
-9.43
Melting Point
96.95
pKa Acid
9.05
pKa Basic
7.46
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 0.9093
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.9093
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.8036
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.8036
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7723
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7723
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7666
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7666
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7568
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7568
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7531
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7531
Di-or tripeptide:H+ symporter Q5M4H8 Q5M4H8_STRT2 Streptococcus thermophilus 3 0.7019
Di-or tripeptide:H+ symporter Q5M4H8 Q5M4H8_STRT2 Streptococcus thermophilus 3 0.7019

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