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Singardin
- Family: Animalia - Alcyoniidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Heptacyclic Norcembranoid Dimer
| Canonical Smiles | O=C1C[C@H](CC[C@]23O[C@H]3[C@@H](C[C@@]3(O[C@H](C1)C(=O)C3)C)OC(=O)[C@@]13[C@@H]([C@H](OC2=O)C[C@]2(C)O[C@H](C(=O)C2)CC(=O)C[C@H](CC3)C(=C)C)O1)C(C)C |
|---|---|
| InChI | InChI=1S/C38H50O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h20-22,27-32H,1,7-18H2,2-6H3/t21-,22-,27-,28+,29+,30+,31+,32-,35+,36+,37+,38+/m0/s1 |
| InChIKey | PZBKBNQJTODIMD-VDQSPKFYSA-N |
| Formula | C38H50O12 |
| HBA | 12 |
| HBD | 0 |
| MW | 698.81 |
| Rotatable Bonds | 2 |
| TPSA | 164.4 |
| LogP | 3.86 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 50 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 698.33 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sinularia gardineri | Alcyoniidae | Animalia | 668426 |
Showing of synonyms
Singardin
CHEMBL508189
178062-99-2
NSC692215
NSC-692215
NCI60_033071
No compound-protein relationship available.
SMILES: C1CCCC(=O)CC(O2)C(=O)CC2CC(C(C134)O4)OC(=O)C56C(O6)C(OC3=O)CC7CC(=O)C(O7)CC(=O)CCCC5
Level: 0
Mol. Weight: 698.81 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.99
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.02
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 297.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.67
- Plasma Protein Binding
- 58.8
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.72
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -4.51
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.47
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.35
- 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
- Toxic
- T. Pyriformis
- -543166.84
- Rat (Acute)
- 4.05
- Rat (Chronic Oral)
- 2.4
- Fathead Minnow
- 694.57
- 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
- 58048.35
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.19
- Log(P)
- 2.89
- Log S
- -4.66
- Log(Vapor Pressure)
- -1865.02
- Melting Point
- 197.65
- pKa Acid
- -1.84
- pKa Basic
- -1.42