Nagilactone K - Compound Card

Nagilactone K

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Nagilactone K

Structure
Zoomed Structure
  • Family: Plantae - Podocarpaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Norditerpene Lactone
Canonical Smiles CCC1OC(=O)C2=C1C[C@H]1OC(=O)[C@@]3(C1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O)C
InChI InChI=1S/C17H20O6/c1-4-7-6-5-8-11-16(2,9(6)14(19)21-7)13-10(23-13)12(18)17(11,3)15(20)22-8/h7-8,10-13,18H,4-5H2,1-3H3/t7?,8-,10-,11?,12+,13-,16-,17-/m1/s1
InChIKey WRLIWQZBEFNULP-CIZNLLADSA-N
Formula C17H20O6
HBA 6
HBD 1
MW 320.34
Rotatable Bonds 1
TPSA 85.36
LogP 0.72
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.76
Exact Mass 320.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Podocarpus gracilior Podocarpaceae Plantae 165205

Showing of synonyms

  • Faiella L, Temraz A, et al. (2012). Terpenoids from the leaves of Podocarpus gracilior. Phytochemistry Letters,2012,5(2),297-300. [View]
Pubchem: 162856674
Nmrshiftdb2: 70058106

No compound-protein relationship available.

Structure

SMILES: C12C(O2)CC3C4C(OC3=O)CC5=C(C14)C(=O)OC5

Level: 0

Mol. Weight: 320.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.81
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.25
Plasma Protein Binding
18.17
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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.18
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.61
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.76
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.58
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
-1.6
Rat (Acute)
4.43
Rat (Chronic Oral)
1.7
Fathead Minnow
3.95
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
390.45
Hydration Free Energy
-7.0
Log(D) at pH=7.4
0.6
Log(P)
0.18
Log S
-2.34
Log(Vapor Pressure)
-6.94
Melting Point
171.9
pKa Acid
5.72
pKa Basic
4.33
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7396
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7396
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7068
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7068

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