Calystegine A3 - Compound Card

Calystegine A3

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Calystegine A3

Structure
Zoomed Structure
  • Family: Plantae - Solanaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Calystegine
Canonical Smiles O[C@@H]1CC2CCC([C@@H]1O)(N2)O
InChI InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1
InChIKey XOCBOVUINUHZJA-RKXXOXFUSA-N
Formula C7H13NO3
HBA 4
HBD 4
MW 159.19
Rotatable Bonds 0
TPSA 72.72
LogP -1.45
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 159.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Withania frutescens Solanaceae Plantae 367782
2 Hyoscyamus albus Solanaceae Plantae 310458
3 Mandragora autumnalis Solanaceae Plantae 389206

Showing of synonyms

  • Bekkouche K, Daali Y, et al. (2001). Calystegine distribution in some solanaceous species. Phytochemistry,2001,58(3),455-462. [View] [PubMed]
Pubchem: 442999
Kegg Ligand: C10850
Chebi: 3336
Nmrshiftdb2: 70099253

No compound-protein relationship available.

Structure

SMILES: C12CCC(N2)CCC1

Level: 0

Mol. Weight: 159.19 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.49
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.6
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.66

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.05
Plasma Protein Binding
16.54
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.62
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.14
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.77
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.1
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
1.02
Rat (Acute)
1.24
Rat (Chronic Oral)
2.01
Fathead Minnow
2.26
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
326.73
Hydration Free Energy
-10.43
Log(D) at pH=7.4
-1.98
Log(P)
-1.93
Log S
0.12
Log(Vapor Pressure)
-7.36
Melting Point
185.19
pKa Acid
9.72
pKa Basic
8.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8065
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8065
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 3 0.7805
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 3 0.7805
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7555
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7555
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7288
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7288

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