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13beta,28-epoxyurs-12-ene-1beta,3beta-diol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)[C@H](O)C[C@@H](C1(C)C)O)OC3 |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-18-8-12-29-15-14-27(6)26(5)11-9-20-25(3,4)22(31)16-23(32)28(20,7)21(26)10-13-30(27,33-17-29)24(29)19(18)2/h10,13,18-24,31-32H,8-9,11-12,14-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,24-,26-,27+,28+,29-,30+/m1/s1 |
| InChIKey | DOUDLEGDCFKDJG-ISDMWHQHSA-N |
| Formula | C30H48O3 |
| HBA | 3 |
| HBD | 2 |
| MW | 456.71 |
| Rotatable Bonds | 0 |
| TPSA | 49.69 |
| LogP | 5.98 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 456.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salvia argentea | Lamiaceae | Plantae | 49208 |
Showing of synonyms
13beta,28-epoxyurs-12-ene-1beta,3beta-diol
No compound-protein relationship available.
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 456.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.82
- 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
- -2.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.42
- Plasma Protein Binding
- 83.94
- 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
- 12.58
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.54
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.78
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.85
- 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
- Toxic
- T. Pyriformis
- -138.05
- Rat (Acute)
- 2.48
- Rat (Chronic Oral)
- 1.63
- Fathead Minnow
- 3.78
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 439.7
- Hydration Free Energy
- -2.67
- Log(D) at pH=7.4
- 5.89
- Log(P)
- 6.34
- Log S
- -6.26
- Log(Vapor Pressure)
- -8.72
- Melting Point
- 216.1
- pKa Acid
- 10.6
- pKa Basic
- 7.62
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8057 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.7683 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7412 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7224 |