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Acutumosterol A
- Family: Animalia - Alcyoniidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](O)C=C1[C@]2(O)[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C |
|---|---|
| InChI | InChI=1S/C28H48O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-21-13-23(30)22-11-18(29)12-24(31)27(22,6)28(21,33)25(32)14-26(19,20)5/h13,15-20,22-25,29-33H,7-12,14H2,1-6H3/t16-,17+,18+,19+,20-,22+,23-,24+,25+,26+,27+,28-/m0/s1 |
| InChIKey | UQQVNFPHIAGQTN-WPOKIHNWSA-N |
| Formula | C28H48O5 |
| HBA | 5 |
| HBD | 5 |
| MW | 464.69 |
| Rotatable Bonds | 5 |
| TPSA | 101.15 |
| LogP | 3.66 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 464.35 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sarcophyton acutum | Alcyoniidae | Animalia | 339019 |
Showing of synonyms
Acutumosterol A
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2=CCC4C3CCCC4
Level: 0
Mol. Weight: 464.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.1
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.06
- Plasma Protein Binding
- 91.39
- 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
- 2.04
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.29
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.21
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.39
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -87.96
- Rat (Acute)
- 4.13
- Rat (Chronic Oral)
- 2.64
- Fathead Minnow
- 3.55
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 488.71
- Hydration Free Energy
- -3.53
- Log(D) at pH=7.4
- 4.03
- Log(P)
- 4.59
- Log S
- -3.91
- Log(Vapor Pressure)
- -11.06
- Melting Point
- 176.58
- pKa Acid
- 7.63
- pKa Basic
- 7.88