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Wortmannin D
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Alkaloid
- Subclass: Cyclic Peptide
| Canonical Smiles | COC[C@@H]1OC(=O)/C(=C\O)/C2=C(O)C(=O)C3=C([C@]12C)[C@@H](OC(=O)C)C[C@@]1([C@@H]3CCC1=O)C |
|---|---|
| InChI | InChI=1S/C23H26O9/c1-10(25)31-13-7-22(2)12(5-6-14(22)26)16-18(13)23(3)15(9-30-4)32-21(29)11(8-24)17(23)20(28)19(16)27/h8,12-13,15,24,28H,5-7,9H2,1-4H3/b11-8-/t12-,13+,15+,22-,23-/m1/s1 |
| InChIKey | KWQBIHMTNCMUPB-ATOQYJMLSA-N |
| Formula | C23H26O9 |
| HBA | 9 |
| HBD | 2 |
| MW | 446.45 |
| Rotatable Bonds | 3 |
| TPSA | 136.43 |
| LogP | 2.02 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 446.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Talaromyces wortmannii | Trichocomaceae | Fungi | 28567 |
Showing of synonyms
Wortmannin D
- Bara R (2012). Natural Products from Endophytic Fungus Talaromyces wortmannii: Their Structure and mechanism of Actions. PhD Thesis, Institute for Pharmaceutical Biology and Biotechnology, University of Dusseldorf,2012, pp. 1-142.. [View]
Pubchem:
162817034
No compound-protein relationship available.
SMILES: C1OC(=O)C(=C)C(=CC2=O)C1C(CC3)=C2C(C34)CCC4=O
Level: 0
Mol. Weight: 446.45 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.0
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.810
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.530
- Plasma Protein Binding
- 61.88
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-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
- 7.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.630
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.670
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.200
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -62.060
- Rat (Acute)
- 4.330
- Rat (Chronic Oral)
- 3.060
- Fathead Minnow
- 4.040
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 458.670
- Hydration Free Energy
- -2.950
- Log(D) at pH=7.4
- 0.880
- Log(P)
- -0.42
- Log S
- -3.39
- Log(Vapor Pressure)
- -8.74
- Melting Point
- 234.5
- pKa Acid
- 4.37
- pKa Basic
- 3.05
No predicted protein targets found for this compound.