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Massarilactone D
- Family: Fungi - Montagnulaceae
- Kingdom: Fungi
- Class: Lignan
| Canonical Smiles | C/C=C/[C@@H]1OC2=C([C@@H]([C@H]1O)O)C(=O)O[C@]2(C)O |
|---|---|
| InChI | InChI=1S/C11H14O6/c1-3-4-5-7(12)8(13)6-9(16-5)11(2,15)17-10(6)14/h3-5,7-8,12-13,15H,1-2H3/b4-3+/t5-,7-,8-,11-/m0/s1 |
| InChIKey | HKZCFYIVMLZKKX-CGBCWQHISA-N |
| Formula | C11H14O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 242.23 |
| Rotatable Bonds | 1 |
| TPSA | 96.22 |
| LogP | -0.8 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 242.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dendrothyrium variisporum | Montagnulaceae | Fungi | 1985348 |
Showing of synonyms
Massarilactone D
(2S,3R,4S,7S)-3,4,7-trihydroxy-7-methyl-2-((E)-prop-1-enyl)-3,4-dihydro-2H-furo(3,4-b)pyran-5-one
(2S,3R,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
Mabetaarilactone D
CHEBI:199213
(2S,3R,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-uro[3,4-b]pyran-5-one
No compound-protein relationship available.
SMILES: O=C1OCC(=C12)OCCC2
Level: 0
Mol. Weight: 242.23 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.22
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.47
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.59
- Plasma Protein Binding
- 24.13
- 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
- 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
- 2.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.11
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.01
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.52
- 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
- -2.33
- Rat (Acute)
- 1.57
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 3.98
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 331.2
- Hydration Free Energy
- -15.29
- Log(D) at pH=7.4
- -0.23
- Log(P)
- -0.45
- Log S
- -1.15
- Log(Vapor Pressure)
- -8.13
- Melting Point
- 163.87
- pKa Acid
- 5.92
- pKa Basic
- 4.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7405 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7398 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.7199 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7066 |