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Ursulolactone acetate
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C=CC23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@H](C)CC1)C(=O)O2)C)C |
|---|---|
| InChI | InChI=1S/C32H48O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h11,16,19-20,22-25H,9-10,12-15,17-18H2,1-8H3/t19-,20+,22?,23-,24+,25-,28+,29-,30+,31+,32?/m1/s1 |
| InChIKey | NCXOPROPMCEOMN-LBSSNSHGSA-N |
| Formula | C32H48O4 |
| HBA | 4 |
| HBD | 0 |
| MW | 496.73 |
| Rotatable Bonds | 1 |
| TPSA | 52.6 |
| LogP | 7.11 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 496.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eucalyptus cladocalyx | Myrtaceae | Plantae | 452569 |
Showing of synonyms
Ursulolactone acetate
No compound-protein relationship available.
SMILES: C1CCCC(C123)C4(OC2=O)C(CC3)C5C(C=C4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 496.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.77
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.02
- Plasma Protein Binding
- 87.66
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.44
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.62
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.89
- 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
- -479.96
- Rat (Acute)
- 1.74
- Rat (Chronic Oral)
- 1.91
- Fathead Minnow
- 4.12
- 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
- 491.21
- Hydration Free Energy
- -3.06
- Log(D) at pH=7.4
- 6.38
- Log(P)
- 6.88
- Log S
- -7.01
- Log(Vapor Pressure)
- -7.76
- Melting Point
- 194.37
- pKa Acid
- 11.14
- pKa Basic
- 6.86
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7760 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7522 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7444 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7165 |