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Turraeasterodione
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Steroid
| Canonical Smiles | O=C1CC[C@]2(C(=C1)CCC1[C@@H]2CC[C@]2([C@H]1CC(=O)[C@]2(O)C(C)C)C)C |
|---|---|
| InChI | InChI=1S/C22H32O3/c1-13(2)22(25)19(24)12-18-16-6-5-14-11-15(23)7-9-20(14,3)17(16)8-10-21(18,22)4/h11,13,16-18,25H,5-10,12H2,1-4H3/t16?,17-,18-,20-,21-,22+/m0/s1 |
| InChIKey | UNNLNCNOQSABGW-PVAIODFMSA-N |
| Formula | C22H32O3 |
| HBA | 3 |
| HBD | 1 |
| MW | 344.5 |
| Rotatable Bonds | 1 |
| TPSA | 54.37 |
| LogP | 4.08 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 344.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Turraeanthus africanus | Meliaceae | Plantae | 1672009 |
| 2 | Turraeanthus mannii | Meliaceae | Plantae | 1317901 |
Showing of synonyms
Turraeasterodione
- Chenda LBN, Kouam SF, et al. (2014). Isolation and characterization of six labdane diterpenes and one pregnane steroid of Turraeanthus africanus.. Phytochemistry,2014, 103, 137-144. [View] [PubMed]
- Sielinou V, Vardamides J, et al. (2012). Phenolic derivatives and an antifungal and cytototoxic labdane diterpenoid from the root bark of Turraeanthus mannii. Phytochemistry Letters, 2012, 5(3), 409-413. [View]
No compound-protein relationship available.
SMILES: C1C(=O)CC(C12)CCC3C2CCC=4C3CCC(=O)C4
Level: 0
Mol. Weight: 344.5 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.330
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.57
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.360
- Plasma Protein Binding
- 70.9
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- 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
- 18.800
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.140
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.290
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.530
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -2.170
- Rat (Acute)
- 1.930
- Rat (Chronic Oral)
- 1.780
- Fathead Minnow
- 3.920
- 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
- 410.760
- Hydration Free Energy
- -4.510
- Log(D) at pH=7.4
- 3.530
- Log(P)
- 3.61
- Log S
- -4.33
- Log(Vapor Pressure)
- -6.97
- Melting Point
- 190.22
- pKa Acid
- 8.81
- pKa Basic
- 4.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8980 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8914 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.8744 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8537 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8534 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8184 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8110 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7864 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7841 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7589 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 3 | 0.7579 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7425 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7336 |
| Beta-elicitin cryptogein | P15570 | ELIB_PHYCR | Phytophthora cryptogea | 3 | 0.7323 |
| Retinol-binding protein 2 | P06768 | RET2_RAT | Rattus norvegicus | 4 | 0.7256 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7100 |