Podolide - Compound Card

Podolide

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Podolide

Structure
Zoomed Structure
  • Family: Plantae - Podocarpaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Norditerpene Lactone
Canonical Smiles O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC=C[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C
InChI InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1
InChIKey NGMZHPQMBVXJMC-DXNUVPBBSA-N
Formula C19H22O5
HBA 5
HBD 0
MW 330.38
Rotatable Bonds 1
TPSA 65.13
LogP 2.16
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 330.15
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: 99535
Kegg Ligand: C09173
Chebi: 8279
Nmrshiftdb2: 60080410

No compound-protein relationship available.

Structure

SMILES: C123C(O3)C4C5C(C(=O)O4)C=CCC5C1=CC(=O)OC2

Level: 0

Mol. Weight: 330.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.11
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.85
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.83

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.42
Plasma Protein Binding
27.77
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
15.63
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.37
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.38
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.03
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
-2.92
Rat (Acute)
3.18
Rat (Chronic Oral)
1.89
Fathead Minnow
3.93
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
395.5
Hydration Free Energy
-4.55
Log(D) at pH=7.4
2.17
Log(P)
2.02
Log S
-4.09
Log(Vapor Pressure)
-6.56
Melting Point
166.88
pKa Acid
5.29
pKa Basic
4.27
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 0.7676
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7676

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