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Huncaniterine B
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Indole Alkaloid
| Canonical Smiles | COC(=O)[C@@H]1[C@H]2C[C@H]3[C@]45N1c1ccccc1[C@]5(CCN3(=O)C/C/2=C/C)CN1c2c4cccc2[C@]23[C@]41CC[C@]1([C@@H]3N(CC2)CCC1)[C@@H]4C |
|---|---|
| InChI | InChI=1S/C40H46N4O3/c1-4-25-22-44(46)20-17-37-23-42-33-28(38-16-19-41-18-8-13-36(35(38)41)14-15-39(38,42)24(36)2)10-7-11-29(33)40(37)31(44)21-26(25)32(34(45)47-3)43(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26-,31-,32-,35-,36-,37-,38+,39-,40+,44?/m0/s1 |
| InChIKey | NSDJUWAFCOQMIA-UAZRCXHVSA-N |
| Formula | C40H46N4O3 |
| HBA | 6 |
| HBD | 0 |
| MW | 630.83 |
| Rotatable Bonds | 1 |
| TPSA | 59.08 |
| LogP | 5.36 |
| Number Rings | 12 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.62 |
| Exact Mass | 630.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pleiocarpa pycnantha | Apocynaceae | Plantae | 1220085 |
Showing of synonyms
Huncaniterine B
No compound-protein relationship available.
SMILES: C1CN(=O)(C2C3)CC(=C)C3CN4c(cccc5)c5C1(C6)C24c7cccc8c7N6C9(C128)CC3(CC9)C1N(CC2)CCC3
Level: 0
Mol. Weight: 630.83 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -0.430
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 633.07
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.320
- Plasma Protein Binding
- 89.72
- 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
- 0.720
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -12.680
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.840
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.510
- 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
- -1151617.670
- Rat (Acute)
- 3.700
- Rat (Chronic Oral)
- 1.900
- Fathead Minnow
- 1456.360
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 127734.380
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.870
- Log(P)
- 3.72
- Log S
- -3.97
- Log(Vapor Pressure)
- -4124.95
- Melting Point
- 367.08
- pKa Acid
- -6.3
- pKa Basic
- 5.08
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7937 |
| 5-formyltetrahydrofolate cyclo-ligase | P75430 | MTHFS_MYCPN | Mycoplasma pneumoniae | 2 | 0.7263 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7080 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7044 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7040 |