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Striatal D
- Family: Fungi - Hericiaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Cyathane Diterpenoid
| Canonical Smiles | O=CC1=CC[C@H]2[C@@]([C@@H]3[C@@H]1[C@]1(O)[C@H](O3)OC[C@H](C1=O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C |
|---|---|
| InChI | InChI=1S/C25H34O6/c1-13(2)15-7-8-23(3)9-10-24(4)16(19(15)23)6-5-14(11-26)18-21(24)31-22-25(18,29)20(28)17(27)12-30-22/h5,11,13,16-18,21-22,27,29H,6-10,12H2,1-4H3/t16-,17-,18-,21+,22+,23-,24-,25-/m1/s1 |
| InChIKey | REGAUEHONPNYTR-VFWOXKFUSA-N |
| Formula | C25H34O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 430.54 |
| Rotatable Bonds | 2 |
| TPSA | 93.06 |
| LogP | 2.72 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 430.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Laxitextum incrustatum | Hericiaceae | Fungi | 1812024 |
Showing of synonyms
Striatal D
No compound-protein relationship available.
SMILES: C1CCC(C=12)CCC3C4C(C=CCC23)C5C(O4)OCCC5=O
Level: 0
Mol. Weight: 430.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.81
- Plasma Protein Binding
- 62.11
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.17
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.07
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.44
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -58.58
- Rat (Acute)
- 5.18
- Rat (Chronic Oral)
- 1.99
- Fathead Minnow
- 4.02
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 437.82
- Hydration Free Energy
- -3.12
- Log(D) at pH=7.4
- 3.22
- Log(P)
- 3.8
- Log S
- -3.97
- Log(Vapor Pressure)
- -8.69
- Melting Point
- 206.08
- pKa Acid
- 5.6
- pKa Basic
- 4.03