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Striatoid B
- Family: Fungi - Hericiaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Cyathane Diterpenoid
| Canonical Smiles | O=CC1=C[C@H](O)[C@H]2[C@@]([C@@H]3[C@@H]1[C@]1(O)[C@H](O3)OC[C@H](C1=O)OC(=O)C)(C)CC[C@@]1(C2=C(CC1)C(C)C)C |
|---|---|
| InChI | InChI=1S/C27H36O8/c1-13(2)16-6-7-25(4)8-9-26(5)21(20(16)25)17(30)10-15(11-28)19-23(26)35-24-27(19,32)22(31)18(12-33-24)34-14(3)29/h10-11,13,17-19,21,23-24,30,32H,6-9,12H2,1-5H3/t17-,18+,19+,21+,23-,24-,25+,26+,27+/m0/s1 |
| InChIKey | XEYRAYPCKBTMBS-QSNZRAQQSA-N |
| Formula | C27H36O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 488.58 |
| Rotatable Bonds | 3 |
| TPSA | 119.36 |
| LogP | 2.26 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 488.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Laxitextum incrustatum | Hericiaceae | Fungi | 1812024 |
Showing of synonyms
Striatoid B
Straital B
Striatin B
NSC312033
NSC-312033
Striatal B
STRIATIN E
CHEMBL1212998
CHEBI:201272
NCI60_002692
[(1R,2S,4S,7R,9S,10R,13S,14R,19R)-11-ormyl-9,13-dihydroxy-1,19-dimethyl-8-oxo-16-propan-2-yl-3,5-dioxapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-11,15-dien-7-yl] acetate
No compound-protein relationship available.
SMILES: C1CCC(C=12)CCC3C4C(C=CCC23)C5C(O4)OCCC5=O
Level: 0
Mol. Weight: 488.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.88
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.76
- Plasma Protein Binding
- 60.89
- 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
- 10.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.41
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 8.03
- 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
- -317.93
- Rat (Acute)
- 5.61
- Rat (Chronic Oral)
- 2.01
- Fathead Minnow
- 4.07
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 456.87
- Hydration Free Energy
- -2.64
- Log(D) at pH=7.4
- 2.9
- Log(P)
- 3.12
- Log S
- -4.06
- Log(Vapor Pressure)
- -9.13
- Melting Point
- 200.64
- pKa Acid
- 4.96
- pKa Basic
- 3.24