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Plumeridoid A
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | CCC([C@@H]1O[C@@H]2[C@@H]3[C@@]1(O)C=C[C@@H]3C(=CO2)C(=O)O)C(=O)O |
|---|---|
| InChI | InChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6?,7-,9-,10+,13-,14+/m1/s1 |
| InChIKey | DYMQVMRFUANGAZ-QDJWLHINSA-N |
| Formula | C14H16O7 |
| HBA | 5 |
| HBD | 3 |
| MW | 296.28 |
| Rotatable Bonds | 4 |
| TPSA | 113.29 |
| LogP | 0.35 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 296.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Plumeria rubra | Apocynaceae | Plantae | 62097 |
Showing of synonyms
Plumeridoid A
No compound-protein relationship available.
SMILES: C12C3C=CC1C=COC2OC3
Level: 0
Mol. Weight: 296.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.02
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.14
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.36
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.16
- Plasma Protein Binding
- 53.91
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.39
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.32
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.24
- 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
- 2.6
- Rat (Acute)
- 1.87
- Rat (Chronic Oral)
- 2.78
- Fathead Minnow
- 3.77
- 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
- 391.29
- Hydration Free Energy
- -9.84
- Log(D) at pH=7.4
- -2.51
- Log(P)
- 1.01
- Log S
- -1.85
- Log(Vapor Pressure)
- -10.58
- Melting Point
- 185.64
- pKa Acid
- 3.13
- pKa Basic
- 6.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8892 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8616 |
| Peptide deformylase | P0A6K3 | DEF_ECOLI | Escherichia coli | 4 | 0.8364 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7427 |
| Ficolin-2 | Q15485 | FCN2_HUMAN | Homo sapiens | 3 | 0.7339 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7263 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7142 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7044 |