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7alpha,12alpha-Diacetoxy-14beta,15beta-epoxy-11beta-hydroxyneotecleanin
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Limonoid
| Canonical Smiles | CC(=O)OC1C[C@H]2C(C)(C)O[C@@H]3[C@@]2([C@@H]2[C@]1(C)[C@@]14O[C@@H]1C[C@H]([C@@]4([C@H]([C@@H]2O)OC(=O)C)C)c1ccoc1)CC(=O)C3 |
|---|---|
| InChI | InChI=1S/C30H38O9/c1-14(31)36-20-11-19-26(3,4)38-21-9-17(33)12-29(19,21)24-23(34)25(37-15(2)32)27(5)18(16-7-8-35-13-16)10-22-30(27,39-22)28(20,24)6/h7-8,13,18-25,34H,9-12H2,1-6H3/t18-,19-,20?,21-,22+,23+,24-,25-,27+,28+,29+,30+/m0/s1 |
| InChIKey | NXEBMWBWAZIYEA-IUTMKFHYSA-N |
| Formula | C30H38O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 542.63 |
| Rotatable Bonds | 3 |
| TPSA | 124.8 |
| LogP | 3.32 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 542.25 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraea wakefieldii | Meliaceae | Plantae | 1899149 |
Showing of synonyms
7alpha,12alpha-Diacetoxy-14beta,15beta-epoxy-11beta-hydroxyneotecleanin
No compound-protein relationship available.
SMILES: c1occc1C(CC(C234)O4)C2CCC5C67C(CCC35)COC6CC(=O)C7
Level: 1
Mol. Weight: 542.63 g/mol
SMILES: C123C(O3)CCC1CCC4C56C(CCC24)COC5CC(=O)C6
Level: 0
Mol. Weight: 542.63 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 542.63 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.12
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.23
- Plasma Protein Binding
- 62.04
- 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
- Non-Inhibitor
Excretion
- Clearance
- 12.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.12
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.77
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2386.35
- Rat (Acute)
- 5.88
- Rat (Chronic Oral)
- 2.45
- Fathead Minnow
- 8.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 449.26
- Hydration Free Energy
- -2.81
- Log(D) at pH=7.4
- 2.21
- Log(P)
- 3.04
- Log S
- -4.53
- Log(Vapor Pressure)
- -9.37
- Melting Point
- 197.02
- pKa Acid
- 4.24
- pKa Basic
- 2.46
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 3 | 0.8116 |
| Carminomycin 4-O-methyltransferase DnrK | Q06528 | DNRK_STRPE | Streptomyces peucetius | 3 | 0.8116 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7993 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7993 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7649 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7649 |
| cGMP-dependent protein kinase 2 | Q13237 | KGP2_HUMAN | Homo sapiens | 2 | 0.7305 |
| cGMP-dependent protein kinase 2 | Q13237 | KGP2_HUMAN | Homo sapiens | 2 | 0.7305 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7056 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7056 |