Calystegine C1 - Compound Card

Calystegine C1

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Calystegine C1

Structure
Zoomed Structure
  • Family: Plantae - Solanaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Calystegine
Canonical Smiles O[C@@H]1C[C@]2(N[C@@H]1[C@@H](O)[C@@H]([C@H]2O)O)O
InChI InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3+,4-,5+,6-,7+/m1/s1
InChIKey GGOJRYWHKVYFQK-BIWMIDHDSA-N
Formula C7H13NO5
HBA 6
HBD 6
MW 191.18
Rotatable Bonds 0
TPSA 113.18
LogP -3.51
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 191.08
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Withania frutescens Solanaceae Plantae 367782
2 Withania somnifera Solanaceae Plantae 126910

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: 385737

No compound-protein relationship available.

Structure

SMILES: C12CCC(N2)CCC1

Level: 0

Mol. Weight: 191.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.39
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.08
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.41

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.22
Plasma Protein Binding
31.68
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
2.04
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.34
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.32
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.38
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
-0.72
Rat (Acute)
1.7
Rat (Chronic Oral)
2.55
Fathead Minnow
2.0
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
440.23
Hydration Free Energy
-10.13
Log(D) at pH=7.4
-3.32
Log(P)
-3.16
Log S
-0.23
Log(Vapor Pressure)
-11.16
Melting Point
195.67
pKa Acid
7.35
pKa Basic
8.24
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8507
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8507
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7415
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7415
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7368
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7368

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