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11beta-acetoxy-3,7-diacetyl-4alpha-carbomethoxy-12alpha-isobutyryloxy-28-nor-1-tigloyl-havanensin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@](C2[C@@]1(C)C1[C@@H](OC(=O)C)[C@H](OC(=O)C(C)C)[C@@]3([C@]4([C@]1(C)[C@@H](C2)OC(=O)C)O[C@@H]4C[C@H]3c1ccoc1)C)(C)OC(=O)C)\C |
|---|---|
| InChI | InChI=1S/C42H56O14/c1-13-21(4)37(48)53-29-18-31(51-23(6)44)41(12,55-25(8)46)28-17-30(50-22(5)43)40(11)34(38(28,29)9)33(52-24(7)45)35(54-36(47)20(2)3)39(10)27(26-14-15-49-19-26)16-32-42(39,40)56-32/h13-15,19-20,27-35H,16-18H2,1-12H3/b21-13+/t27-,28?,29-,30+,31+,32+,33+,34?,35-,38+,39+,40+,41-,42+/m0/s1 |
| InChIKey | NUIZTVFOHPGPEJ-MCOHLZGFSA-N |
| Formula | C42H56O14 |
| HBA | 14 |
| HBD | 0 |
| MW | 784.9 |
| Rotatable Bonds | 9 |
| TPSA | 183.47 |
| LogP | 5.54 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.71 |
| Exact Mass | 784.37 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea floribunda | Meliaceae | Plantae | 992802 |
Showing of synonyms
11beta-acetoxy-3,7-diacetyl-4alpha-carbomethoxy-12alpha-isobutyryloxy-28-nor-1-tigloyl-havanensin
No compound-protein relationship available.
SMILES: c1occc1C(CC(C234)O4)C2CCC5C3CCC6C5CCCC6
Level: 1
Mol. Weight: 784.9 g/mol
SMILES: C123C(O3)CCC1CCC4C2CCC5C4CCCC5
Level: 0
Mol. Weight: 784.9 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 784.9 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.05
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 11.24
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2132.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.26
- Plasma Protein Binding
- 80.66
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 10.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -54.43
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.32
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.77
- 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
- -3875672.63
- Rat (Acute)
- 5.57
- Rat (Chronic Oral)
- 2.6
- Fathead Minnow
- 4898.42
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 431667.96
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.68
- Log(P)
- 5.87
- Log S
- -6.2
- Log(Vapor Pressure)
- -14166.28
- Melting Point
- 147.19
- pKa Acid
- -65.19
- pKa Basic
- -0.13
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7493 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7493 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7142 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7142 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7062 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7062 |