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Laxitextine A
- 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@](OC4)(O)[C@@H](CO1)O)C |
|---|---|
| InChI | InChI=1S/C25H38O6/c1-13(2)15-7-8-22(3)9-10-23(4)16(19(15)22)6-5-14-11-30-25(28)17(26)12-29-21-24(25,27)18(14)20(23)31-21/h13-14,16-18,20-21,26-28H,5-12H2,1-4H3/t14-,16-,17-,18-,20+,21+,22-,23-,24+,25+/m1/s1 |
| InChIKey | PYPUSSXUEHUWKP-CJIXVPKDSA-N |
| Formula | C25H38O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 434.57 |
| Rotatable Bonds | 1 |
| TPSA | 88.38 |
| LogP | 2.75 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 434.27 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Laxitextum incrustatum | Hericiaceae | Fungi | 1812024 |
Showing of synonyms
Laxitextine A
(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol
(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo(18.2.1.02,10.05,9.013,22.016,21)tricos-8-ene-16,17,21-triol
CHEMBL4567494
CHEBI:227601
No compound-protein relationship available.
SMILES: C1CCC(C=12)CCC3C4C5C6C(O4)OCCC6OCC5CCC23
Level: 0
Mol. Weight: 434.57 g/mol
Antibacteria
Antiproliferative
Absorption
- Caco-2 (logPapp)
- -4.91
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.98
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 77.75
- 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
- 7.68
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.78
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.28
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.48
- 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
- -73.75
- Rat (Acute)
- 2.98
- Rat (Chronic Oral)
- 2.39
- Fathead Minnow
- 3.61
- 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
- 411.03
- Hydration Free Energy
- -3.1
- Log(D) at pH=7.4
- 3.5
- Log(P)
- 3.61
- Log S
- -4.13
- Log(Vapor Pressure)
- -10.13
- Melting Point
- 198.21
- pKa Acid
- 6.84
- pKa Basic
- 5.86