Nagilactone F - Compound Card

Nagilactone F

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Nagilactone F

Structure
Zoomed Structure
  • Family: Plantae - Podocarpaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Norditerpene Lactone
Canonical Smiles O=C1O[C@H](C(C)C)C2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3
InChI InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1
InChIKey DYJDPNXKUMPXEJ-DZLVSBGCSA-N
Formula C19H24O4
HBA 4
HBD 0
MW 316.4
Rotatable Bonds 1
TPSA 52.6
LogP 3.17
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 316.17
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: 181498
Chebi: 68293
Nmrshiftdb2: 60145492
Metabolights: MTBLC68293
Bindingdb: 50341205

No compound-protein relationship available.

Structure

SMILES: O=C1OC(C2C13)C=C4C(=CC(=O)OC4)C2CCC3

Level: 0

Mol. Weight: 316.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.57
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.92
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
Non-Penetrable
Fraction Unbound (Human)
0.88
Plasma Protein Binding
55.41
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
11.39
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.47
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.77
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.05
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2.11
Rat (Acute)
2.45
Rat (Chronic Oral)
2.2
Fathead Minnow
3.98
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
384.0
Hydration Free Energy
-3.48
Log(D) at pH=7.4
2.7
Log(P)
2.61
Log S
-4.65
Log(Vapor Pressure)
-6.07
Melting Point
192.89
pKa Acid
8.72
pKa Basic
5.42
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8285
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8285
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7189
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7189
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7161
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7161

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