Select a section from the left sidebar
20S-17beta,29-epoxy-28-norlupan-3beta-ol
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | C[C@H]1CO[C@@]23C([C@H]1CC2)C1CCC2[C@@]([C@@]1(CC3)C)(C)CCC1[C@]2(C)CC[C@@H](C1(C)C)O |
|---|---|
| InChI | InChI=1S/C29H48O2/c1-18-17-31-29-14-9-19(18)24(29)20-7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,6)27(20,5)15-16-29/h18-24,30H,7-17H2,1-6H3/t18-,19-,20?,21?,22?,23-,24?,26-,27+,28+,29-/m0/s1 |
| InChIKey | BRAPVSGNVTYIBT-JOUGXTTBSA-N |
| Formula | C29H48O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 428.7 |
| Rotatable Bonds | 0 |
| TPSA | 29.46 |
| LogP | 6.85 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 428.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Melaleuca ericifolia | Myrtaceae | Plantae | 73757 |
Showing of synonyms
20S-17beta,29-epoxy-28-norlupan-3beta-ol
No compound-protein relationship available.
SMILES: O1CCC(CC2)C(C123)C4C(CC3)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 428.7 g/mol
Antiproliferative
Absorption
- Caco-2 (logPapp)
- -4.81
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.42
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.48
- Plasma Protein Binding
- 69.8
- 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
- Substrate
- CYP 2C9 Inhibitor
- 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
- 15.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.13
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.26
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.36
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -66.03
- Rat (Acute)
- 2.03
- Rat (Chronic Oral)
- 1.46
- Fathead Minnow
- 3.85
- 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
- 409.37
- Hydration Free Energy
- -2.83
- Log(D) at pH=7.4
- 6.85
- Log(P)
- 7.28
- Log S
- -7.26
- Log(Vapor Pressure)
- -7.62
- Melting Point
- 217.69
- pKa Acid
- 13.07
- pKa Basic
- 9.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7278 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7278 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7243 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7243 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7216 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7216 |