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Rohituka 3
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Limonoid
- Subclass: Limonin
| Canonical Smiles | CC[C@H](C(C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)C(CC2=O)c1cocc1)O)(C)[C@H]1CC(=O)OC[C@]1(OC(=O)C3)C)O)C |
|---|---|
| InChI | InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15-,18?,19+,21+,24-,25?,26-,27+,29-,30-,31-,32-/m1/s1 |
| InChIKey | WQTDOKKJTKGBTA-BTQFQRCOSA-N |
| Formula | C32H40O11 |
| HBA | 11 |
| HBD | 2 |
| MW | 600.66 |
| Rotatable Bonds | 5 |
| TPSA | 158.8 |
| LogP | 2.62 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 600.26 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Trichilia welwitschii | Meliaceae | Plantae | 2709005 |
Showing of synonyms
Rohituka 3
70266-36-3
Pentanoic acid, 2-hydroxy-3-methyl-, (4aS,7aS,8aR,9R,9aR,10S,12aS,13aR,13bR,13cR)-10-(3-furanyl)hexadecahydro-12a-hydroxy-4a,9a,13b-trimethyl-13-methylene-2,6,12-trioxo-2H,6H-cyclopenta(f)pyrano(4',3':6,7)oxepino(4,5-b)benzofuran-9-yl ester, (2R,3R)-
DTXSID10990483
10-(Furan-3-yl)-12a-hydroxy-4a,9a,13b-trimethyl-13-methylidene-2,6,12-trioxohexadecahydro-2H,6H-indeno[5',6':4,5]furo[3,2-d]pyrano[3,4-b]oxepin-9-yl 2-hydroxy-3-methylpentanoate
No compound-protein relationship available.
SMILES: c1occc1C(CC2=O)C(C23)CC4C(C3=C)C5C(O4)CC(=O)OC6C5CC(=O)OC6
Level: 1
Mol. Weight: 600.66 g/mol
SMILES: O=C1CCC(C12)CC3C(C2=C)C4C(O3)CC(=O)OC5C4CC(=O)OC5
Level: 0
Mol. Weight: 600.66 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 600.66 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 8.05
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 84.37
- 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
- Inhibitor
Excretion
- Clearance
- 7.48
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.33
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.09
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.8
- 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
- -17999.15
- Rat (Acute)
- 5.04
- Rat (Chronic Oral)
- 2.67
- Fathead Minnow
- 39.09
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 268.38
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.65
- Log(P)
- 1.88
- Log S
- -4.56
- Log(Vapor Pressure)
- -10.94
- Melting Point
- 237.12
- pKa Acid
- 4.96
- pKa Basic
- 3.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7692 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7684 |
| 3'-5' exoribonuclease Rv2179c | P9WJ73 | EXRBN_MYCTU | Mycobacterium tuberculosis | 3 | 0.7659 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7554 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7527 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7426 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7403 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7122 |
| Putative snRNP Sm-like protein | Q8ZYG5 | Q8ZYG5_PYRAE | Pyrobaculum aerophilum | 3 | 0.7096 |
| Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 3 | 0.7085 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7029 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 3 | 0.7020 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7017 |