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Didemnaketal D
- Family: Animalia - Didemnidae
- Kingdom: Animalia
- Class: Spiroketal
| Canonical Smiles | CCC(=O)O[C@H]([C@@H]([C@H]([C@@H](C[C@@H]([C@@H]([C@@H]1C[C@H](C)C[C@@]2(O1)C[C@H](C)C[C@](O2)(CC(=O)C)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)CC(C)C)OC(=O)C)C(=O)OC)C/C=C(/C(=O)OC)\C |
|---|---|
| InChI | InChI=1S/C47H74O17/c1-15-38(51)59-35(17-16-30(8)44(54)56-13)41(45(55)57-14)43(58-33(11)49)36(60-39(52)18-26(2)3)21-31(9)42(61-40(53)19-27(4)5)37-20-28(6)22-46(63-37)23-29(7)24-47(64-46,25-32(10)48)62-34(12)50/h16,26-29,31,35-37,41-43H,15,17-25H2,1-14H3/b30-16+/t28-,29-,31-,35-,36+,37-,41-,42-,43-,46-,47-/m0/s1 |
| InChIKey | ROTWVSLXKXHQQL-SMIWBYGFSA-N |
| Formula | C47H74O17 |
| HBA | 17 |
| HBD | 0 |
| MW | 911.09 |
| Rotatable Bonds | 23 |
| TPSA | 219.63 |
| LogP | 6.68 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 910.49 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Didemnum species | Didemnidae | Animalia | 107394 |
Showing of synonyms
Didemnaketal D
CHEMBL5290314
BDBM50613781
- Mohamed GA, Ibrahim SRM, et al. (2014). Didemnaketals D and E, bioactive terpenoids from a Red Sea ascidian Didemnum species. Tetrahedron,2014,70(1),35-40. [View]
No compound-protein relationship available.
SMILES: O1CCCCC12CCCCO2
Level: 0
Mol. Weight: 911.09 g/mol
Antimicrobial
Protein kinase inhibition
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 171.27
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 23097.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.36
- Plasma Protein Binding
- 92.45
- 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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.55
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -540.18
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.58
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.93
- Micronucleos
- Safe
- 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
- -41926081.49
- Rat (Acute)
- 4.09
- Rat (Chronic Oral)
- 3.16
- Fathead Minnow
- 52929.91
- 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
- 4710933.02
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.55
- Log(P)
- 7.54
- Log S
- -6.03
- Log(Vapor Pressure)
- -155068.91
- Melting Point
- 44.1
- pKa Acid
- -1056.99
- pKa Basic
- 3.94
No predicted protein targets found for this compound.