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11beta,12alpha-Diacetoxyneotecleanin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@]34CC(=O)C[C@@H]3OC([C@@H]4CC(=O)[C@@]2(C)C2=CC[C@H]([C@@]2([C@H]1OC(=O)C)C)c1ccoc1)(C)C |
|---|---|
| InChI | InChI=1S/C30H36O8/c1-15(31)36-24-25-29(6,22(34)12-21-27(3,4)38-23-11-18(33)13-30(21,23)25)20-8-7-19(17-9-10-35-14-17)28(20,5)26(24)37-16(2)32/h8-10,14,19,21,23-26H,7,11-13H2,1-6H3/t19-,21-,23-,24+,25-,26-,28-,29+,30+/m0/s1 |
| InChIKey | KSEPBLBDIIHMMF-DCDXSZFTSA-N |
| Formula | C30H36O8 |
| HBA | 8 |
| HBD | 0 |
| MW | 524.61 |
| Rotatable Bonds | 3 |
| TPSA | 109.11 |
| LogP | 4.31 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 524.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea wakefieldii | Meliaceae | Plantae | 1899149 |
Showing of synonyms
11beta,12alpha-Diacetoxyneotecleanin
No compound-protein relationship available.
SMILES: c1occc1C(CC2)C(CCC34)C=2C4C(=O)CC(C356)COC5CC(=O)C6
Level: 1
Mol. Weight: 524.61 g/mol
SMILES: C1CCC(CCC23)C=1C3C(=O)CC(C245)COC4CC(=O)C5
Level: 0
Mol. Weight: 524.61 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 524.61 g/mol
Larvicidal against larvae of anopheles gambiae s.s.
Absorption
- Caco-2 (logPapp)
- -4.9
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.95
- Plasma Protein Binding
- 84.55
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Non-Inhibitor
Excretion
- Clearance
- 12.3
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.36
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.57
- 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
- Toxic
- T. Pyriformis
- -1648.35
- Rat (Acute)
- 4.06
- Rat (Chronic Oral)
- 2.55
- Fathead Minnow
- 7.77
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 465.54
- Hydration Free Energy
- -2.81
- Log(D) at pH=7.4
- 2.96
- Log(P)
- 3.8
- Log S
- -5.21
- Log(Vapor Pressure)
- -8.9
- Melting Point
- 235.66
- pKa Acid
- 6.75
- pKa Basic
- 2.76
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.8409 |
| Mycocyclosin synthase | P9WPP7 | CP121_MYCTU | Mycobacterium tuberculosis | 2 | 0.8409 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8355 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8355 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8211 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8211 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7281 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7281 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7187 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7187 |