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Laxitextine B
- Family: Fungi - Hericiaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Cyathane Diterpenoid
| Canonical Smiles | CC(C1=C2[C@H]3CC[C@H]4[C@@H]5[C@@H]([C@]3(C)CC[C@]2(CC1)C)O[C@H]1[C@]5(O)[C@]2(O[C@@H]4O[C@]2(CO1)O)O)C |
|---|---|
| InChI | InChI=1S/C25H36O7/c1-12(2)13-7-8-21(3)9-10-22(4)15(16(13)21)6-5-14-17-18(22)30-20-24(17,27)25(28)23(26,11-29-20)31-19(14)32-25/h12,14-15,17-20,26-28H,5-11H2,1-4H3/t14-,15+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m0/s1 |
| InChIKey | FQOAVARCJFYMTA-BGMCZZGGSA-N |
| Formula | C25H36O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 448.56 |
| Rotatable Bonds | 1 |
| TPSA | 97.61 |
| LogP | 2.43 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 448.25 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Laxitextum incrustatum | Hericiaceae | Fungi | 1812024 |
Showing of synonyms
Laxitextine B
CHEMBL4592323
Pubchem:
155569098
Chembl:
CHEMBL4592323
No compound-protein relationship available.
SMILES: C1CCC(C=12)CCC3C4C5C6C7C(COC6O4)OC(O7)C5CCC23
Level: 0
Mol. Weight: 448.56 g/mol
Antibacteria
Antiproliferative
Absorption
- Caco-2 (logPapp)
- -5.05
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.85
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.85
- Plasma Protein Binding
- 78.06
- 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
- 7.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.61
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.4
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.18
- Micronucleos
- Toxic
- 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
- -139.98
- Rat (Acute)
- 3.12
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 3.58
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 392.87
- Hydration Free Energy
- -3.15
- Log(D) at pH=7.4
- 3.41
- Log(P)
- 3.52
- Log S
- -4.22
- Log(Vapor Pressure)
- -10.66
- Melting Point
- 206.93
- pKa Acid
- 6.09
- pKa Basic
- 5.0
No predicted protein targets found for this compound.