Select a section from the left sidebar
C-28 aldehyde of sipholenone A
- Family: Animalia - Callyspongiidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O=CC1=CCC2C(C(C1CC[C@H]1[C@@](C)(O)CC[C@@H]3[C@]1(C)CCC(=O)C(O3)(C)C)(C)C)CC[C@@]2(C)O |
|---|---|
| InChI | InChI=1S/C30H48O5/c1-26(2)20(19(18-31)8-9-22-21(26)12-16-29(22,6)33)10-11-23-28(5)15-13-24(32)27(3,4)35-25(28)14-17-30(23,7)34/h8,18,20-23,25,33-34H,9-17H2,1-7H3/t20?,21?,22?,23-,25-,28-,29-,30+/m1/s1 |
| InChIKey | KZMOSVHCAINXLS-GGRPBLHXSA-N |
| Formula | C30H48O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 488.71 |
| Rotatable Bonds | 4 |
| TPSA | 83.83 |
| LogP | 5.41 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 488.35 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Callyspongia siphonella | Callyspongiidae | Animalia | 469330 |
Showing of synonyms
C-28 aldehyde of sipholenone A
CHEMBL226247
No compound-protein relationship available.
SMILES: C1CCC(C12)CC(C=CC2)CCC3CCCC(C34)OCC(=O)CC4
Level: 1
Mol. Weight: 488.71 g/mol
SMILES: C1CCCC(C12)OCC(=O)CC2
Level: 0
Mol. Weight: 488.71 g/mol
SMILES: C1CCC(C12)CCC=CC2
Level: 0
Mol. Weight: 488.71 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.8
- Plasma Protein Binding
- 65.89
- 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
- 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
- 9.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.68
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.25
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.37
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -153.55
- Rat (Acute)
- 5.48
- Rat (Chronic Oral)
- 1.55
- Fathead Minnow
- 3.93
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 482.26
- Hydration Free Energy
- -3.06
- Log(D) at pH=7.4
- 4.47
- Log(P)
- 4.51
- Log S
- -4.97
- Log(Vapor Pressure)
- -8.18
- Melting Point
- 150.96
- pKa Acid
- 7.39
- pKa Basic
- 5.89