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3beta-acetoxyurs-12-en-11-one
- 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]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C |
|---|---|
| InChI | InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1 |
| InChIKey | JPJFFXBKQYGGMF-OPRPSYRCSA-N |
| Formula | C32H50O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 482.75 |
| Rotatable Bonds | 1 |
| TPSA | 43.37 |
| LogP | 7.77 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| 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
3beta-acetoxyurs-12-en-11-one
2348-66-5
3|A-Acetoxyurs-12-en-11-one
EX-A7100
HY-N10600
DA-49640
TS-10245
CS-0616908
Urs-12-en-11-one, 3-(acetyloxy)-, (3|A)-
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
131071-69-7
Acetoxymethyl 3-acetoxy-10-(dimethylamino)-3'-oxo-3'H-spiro[benzo[c]xanthene-7,1'-isobenzofuran]-5'-carboxylate
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(C(=O)C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 482.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.95
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.62
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.15
- Plasma Protein Binding
- 93.24
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 8.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.57
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.25
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.22
- Micronucleos
- Safe
- 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
- Safe
- T. Pyriformis
- -195.65
- Rat (Acute)
- 1.85
- Rat (Chronic Oral)
- 1.66
- Fathead Minnow
- 3.96
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 496.55
- Hydration Free Energy
- -2.77
- Log(D) at pH=7.4
- 6.85
- Log(P)
- 7.1
- Log S
- -6.76
- Log(Vapor Pressure)
- -8.26
- Melting Point
- 212.48
- pKa Acid
- 10.94
- pKa Basic
- 6.14
No predicted protein targets found for this compound.