Nobiline - Compound Card

Nobiline

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Nobiline

Structure
Zoomed Structure
  • Family: Plantae - Rutaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CN(CC1CCC2(C1(C)C(=O)C1OC(=O)C2C1C(C)C)O)C
InChI InChI=1S/C17H27NO4/c1-9(2)11-12-15(20)22-13(11)14(19)16(3)10(8-18(4)5)6-7-17(12,16)21/h9-13,21H,6-8H2,1-5H3
InChIKey VIYATZGHULRBIO-UHFFFAOYSA-N
Formula C17H27NO4
HBA 5
HBD 1
MW 309.41
Rotatable Bonds 3
TPSA 66.84
LogP 1.09
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 309.19
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Teclea simplicifolia Rutaceae Plantae 482953

Showing of synonyms

  • Njeru DN, Derese S, et al. (2015). Phytochemical investigation of the stem bark and the leaves of Teclea simplicifolia for analgesic activity. M.Sc. Thesis-1, University of Nairobi, Kenya,2015. [View] [PubMed]
Pubchem: 547118

No compound-protein relationship available.

Structure

SMILES: O=C1OC(C2)C(=O)C(C3C12)CCC3

Level: 0

Mol. Weight: 309.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.41
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.76
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.3
Plasma Protein Binding
15.91
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.92
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.22
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.61
Micronucleos
Toxic
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
2.16
Rat (Acute)
2.69
Rat (Chronic Oral)
1.55
Fathead Minnow
3.79
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
313.05
Hydration Free Energy
-7.81
Log(D) at pH=7.4
0.76
Log(P)
1.29
Log S
-1.32
Log(Vapor Pressure)
-6.09
Melting Point
150.89
pKa Acid
5.34
pKa Basic
7.71
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8061
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8061
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7172
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7172
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7025
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7025

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