Calystegine B1 - Compound Card

Calystegine B1

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Calystegine B1

Structure
Zoomed Structure
  • Family: Plantae - Solanaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Calystegine
Canonical Smiles O[C@@H]1C[C@@]2(N[C@H]1C[C@H]([C@@H]2O)O)O
InChI InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1
InChIKey BQFFLYRIKODYEN-CXNFULCWSA-N
Formula C7H13NO4
HBA 5
HBD 5
MW 175.18
Rotatable Bonds 0
TPSA 92.95
LogP -2.48
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 175.08
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: 164245
Nmrshiftdb2: 60059715

No compound-protein relationship available.

Structure

SMILES: C12CCC(N2)CCC1

Level: 0

Mol. Weight: 175.18 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.51
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.5
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.25

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.22
Plasma Protein Binding
24.4
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
4.16
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.1
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
2.08
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.14
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
-0.74
Rat (Acute)
1.08
Rat (Chronic Oral)
2.5
Fathead Minnow
1.79
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
396.67
Hydration Free Energy
-14.19
Log(D) at pH=7.4
-2.61
Log(P)
-2.86
Log S
-0.06
Log(Vapor Pressure)
-10.45
Melting Point
187.71
pKa Acid
8.64
pKa Basic
8.08
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8590
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8590
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7753
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7753
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7599
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7599
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7502
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7502
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 3 0.7003
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 3 0.7003

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