Select a section from the left sidebar
Nagilactone C
- Family: Plantae - Podocarpaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Norditerpene Lactone
| Canonical Smiles | O=c1oc(C(C)C)c2c(c1)C1(C)C3OC3C(C3(C1C(C2O)OC3=O)C)O |
|---|---|
| InChI | InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3 |
| InChIKey | DGNOPGIIPQKNHD-UHFFFAOYSA-N |
| Formula | C19H22O7 |
| HBA | 7 |
| HBD | 2 |
| MW | 362.38 |
| Rotatable Bonds | 1 |
| TPSA | 109.5 |
| LogP | 0.76 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.68 |
| Exact Mass | 362.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Podocarpus gracilior | Podocarpaceae | Plantae | 165205 |
Showing of synonyms
Nagilactone C
NAGILACTONE
5,10-Dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
NSC211500
NSC-211500
Neuro_000110
CHEMBL176006
ZAA33853
BDBM50044557
NAGILACTONE C (RICE UNIVERSITY)
NS00067922
Podolactone B,8-deepoxy-8,14-didehydro-15,16-dideoxy-7-hydroxy-, (7.beta.)-
(1S,2S,4R,5R,6R,9S,10R,17R)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.0^{2,4.0^{6,17.0^{11,16]heptadeca-11,15-diene-7,14-dione
- Faiella L, Temraz A, et al. (2012). Terpenoids from the leaves of Podocarpus gracilior. Phytochemistry Letters,2012,5(2),297-300. [View]
CPRiL:
169784
SMILES: C12C(O2)CC3C4C(OC3=O)Cc5c(C14)cc(=O)oc5
Level: 0
Mol. Weight: 362.38 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.37
- Plasma Protein Binding
- -8.56
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 15.94
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.38
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.3
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.91
- Micronucleos
- Toxic
- 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
- -2.87
- Rat (Acute)
- 4.54
- Rat (Chronic Oral)
- 2.07
- Fathead Minnow
- 4.27
- 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
- 404.01
- Hydration Free Energy
- -7.35
- Log(D) at pH=7.4
- 0.49
- Log(P)
- -0.12
- Log S
- -2.52
- Log(Vapor Pressure)
- -7.47
- Melting Point
- 183.39
- pKa Acid
- 5.36
- pKa Basic
- 3.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 3 | 0.7727 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 3 | 0.7727 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7313 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7313 |