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Norcaesalpin D
- Family: Plantae - Caesalpiniaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Norcassane Furanoditerpene
| Canonical Smiles | CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1C=C3OC(=O)C=C3[C@H]([C@@H]1CC2)C)O)(C)C |
|---|---|
| InChI | InChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15-,17-,19-,21-,23-,24+/m0/s1 |
| InChIKey | PFIWRCVWRGIPSM-YAIDDFKGSA-N |
| Formula | C24H32O7 |
| HBA | 7 |
| HBD | 1 |
| MW | 432.51 |
| Rotatable Bonds | 2 |
| TPSA | 99.13 |
| LogP | 3.06 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 432.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caesalpinia bonducella | Caesalpiniaceae | Plantae | 191881 |
Showing of synonyms
Norcaesalpin D
Pubchem:
102292463
No compound-protein relationship available.
SMILES: C1C(=O)OC(C=12)=CC3C4C(CCC3C2)CCCC4
Level: 0
Mol. Weight: 432.51 g/mol
Antimalarial
Absorption
- Caco-2 (logPapp)
- -4.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.76
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.8
- Plasma Protein Binding
- 69.85
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 10.59
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.11
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.23
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.32
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -31.44
- Rat (Acute)
- 2.54
- Rat (Chronic Oral)
- 1.95
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 414.63
- Hydration Free Energy
- -3.64
- Log(D) at pH=7.4
- 2.55
- Log(P)
- 2.45
- Log S
- -4.68
- Log(Vapor Pressure)
- -7.63
- Melting Point
- 179.24
- pKa Acid
- 7.93
- pKa Basic
- 4.4