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Marsformoxide
- Family: Plantae - Moraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C |
|---|---|
| InChI | InChI=1S/C32H50O3/c1-19(33)34-23-12-15-30(7)20(28(23,4)5)11-14-31(8)21-10-13-29(6)17-16-27(2,3)18-22(29)32(21,9)26-24(35-26)25(30)31/h10,20,22-26H,11-18H2,1-9H3/t20-,22+,23-,24-,25+,26-,29-,30-,31-,32+/m0/s1 |
| InChIKey | QOGCRIPTNFPMGC-YGEHHLFGSA-N |
| Formula | C32H50O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 482.75 |
| Rotatable Bonds | 1 |
| TPSA | 38.83 |
| LogP | 7.73 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 482.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Morus mesozygia | Moraceae | Plantae | 3054370 |
Showing of synonyms
Marsformoxide
Marsformoxide B
2111-46-8
[(1S,2R,4S,5R,6S,9S,11R,14R,18R,23R)-1,6,10,10,14,18,21,21-octamethyl-3-oxahexacyclo[13.8.0.02,4.05,14.06,11.018,23]tricos-15-en-9-yl] acetate
AKOS032962675
CS-0023886
27-Norolean-14-en-3-ol, 11,12-epoxy-13-methyl-, 3-acetate, (3|A,11|A,12|A)-
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2C(O3)C34)C=5C4C6C(CC5)CCCC6
Level: 0
Mol. Weight: 482.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.03
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.56
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.89
- Plasma Protein Binding
- 74.36
- 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
- 12.82
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.67
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.89
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.74
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -374.96
- Rat (Acute)
- 1.91
- Rat (Chronic Oral)
- 1.07
- Fathead Minnow
- 4.02
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 474.13
- Hydration Free Energy
- -3.03
- Log(D) at pH=7.4
- 7.14
- Log(P)
- 8.01
- Log S
- -7.44
- Log(Vapor Pressure)
- -7.57
- Melting Point
- 210.84
- pKa Acid
- 9.15
- pKa Basic
- 6.28