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Pachycladin A
- Family: Animalia - Alcyoniidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Eunicellin-Type Diterpene
| Canonical Smiles | CCCC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@](C)(CC[C@@H]([C@@](C1)(C)O)O)OC(=O)C)C(C)C |
|---|---|
| InChI | InChI=1S/C26H44O7/c1-8-9-20(29)33-25(6)12-10-17(15(2)3)21-22(25)18-14-24(5,30)19(28)11-13-26(7,23(21)31-18)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1 |
| InChIKey | IKMLIWKJERYTTE-LAHAHQCCSA-N |
| Formula | C26H44O7 |
| HBA | 7 |
| HBD | 2 |
| MW | 468.63 |
| Rotatable Bonds | 5 |
| TPSA | 102.29 |
| LogP | 3.77 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 468.31 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cladiella pachyclados | Alcyoniidae | Animalia | 859391 |
Showing of synonyms
Pachycladin A
((1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadecan-3-yl) butanoate
[(1R,2S,3R,6R,7R,8R,9R,12S,13S)-9-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] butanoate
CHEMBL1096838
No compound-protein relationship available.
SMILES: C1CCCC(C12)C3CCCCCCC2O3
Level: 0
Mol. Weight: 468.63 g/mol
Antimigratory
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 69.56
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.28
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.45
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.85
- 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
- -56.86
- Rat (Acute)
- 3.15
- Rat (Chronic Oral)
- 1.47
- Fathead Minnow
- 3.92
- 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
- 449.52
- Hydration Free Energy
- -2.7
- Log(D) at pH=7.4
- 3.22
- Log(P)
- 4.49
- Log S
- -4.64
- Log(Vapor Pressure)
- -8.03
- Melting Point
- 137.78
- pKa Acid
- 9.82
- pKa Basic
- 5.22
No predicted protein targets found for this compound.