Spectaline - Compound Card

Spectaline

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Spectaline

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H]([C@@H](N1)C)O
InChI InChI=1S/C20H39NO2/c1-17(22)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(23)18(2)21-19/h18-21,23H,3-16H2,1-2H3/t18-,19+,20-/m0/s1
InChIKey SMOKZFNZPZHGMX-ZCNNSNEGSA-N
Formula C20H39NO2
HBA 3
HBD 2
MW 325.54
Rotatable Bonds 13
TPSA 49.33
LogP 4.76
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 325.3
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cassia sieberiana Leguminosae/Fabaceae Plantae 1977551

Showing of synonyms

  • Atontsa BCK, Bitchagno GTM, et al. (2021). Caffeate and piperidine-3-ol derivatives from the stem bark of Cassia sieberiana.. Natural product research,2021, 35(15), 2507-2514. [View] [PubMed]
Pubchem: 10404073
Nmrshiftdb2: 70021085
CPRiL: 126109
Structure

SMILES: C1CCNCC1

Level: 0

Mol. Weight: 325.54 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.08
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.21
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.22
Plasma Protein Binding
69.11
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
6.71
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.11
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.37
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.61
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
2.93
Rat (Acute)
2.12
Rat (Chronic Oral)
2.15
Fathead Minnow
3.92
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
384.91
Hydration Free Energy
-5.7
Log(D) at pH=7.4
3.9
Log(P)
4.31
Log S
-4.08
Log(Vapor Pressure)
-6.98
Melting Point
106.89
pKa Acid
10.28
pKa Basic
6.77
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8642
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8593
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7656
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7504
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7292
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7128
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7117
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7056

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