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Ent-16-alpha-17-dihydroxykauran-19-oic acid
- Family: Plantae - Onagraceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Phytosterol
| Canonical Smiles | OC[C@@]1(O)C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)[C@@](C)(CCC1)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18+,19+,20-/m0/s1 |
| InChIKey | MRBLTWPEPGRXQN-DNUFPCGRSA-N |
| Formula | C20H32O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 336.47 |
| Rotatable Bonds | 2 |
| TPSA | 77.76 |
| LogP | 3.21 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 336.23 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Campylospermum densiflorum | Onagraceae | Plantae | 1321789 |
Showing of synonyms
Ent-16-alpha-17-dihydroxykauran-19-oic acid
- Bikobo DSN, Nkot JL, et al. (2011). Acylsteryl glycosides and other constituents from Campylospermum densiflorum (Ochnaceae).. RASAYAN J. Chem. 2011, 4(4),753-763. [View]
Pubchem:
98683090
No compound-protein relationship available.
SMILES: C1CC(C2)CCC(C123)C4C(CC3)CCCC4
Level: 0
Mol. Weight: 336.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.84
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.65
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.04
- Plasma Protein Binding
- 77.94
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.68
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.24
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.61
- 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
- -3.46
- Rat (Acute)
- 2.18
- Rat (Chronic Oral)
- 2.45
- Fathead Minnow
- 3.85
- 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
- 413.45
- Hydration Free Energy
- -5.55
- Log(D) at pH=7.4
- 1.01
- Log(P)
- 2.55
- Log S
- -4.08
- Log(Vapor Pressure)
- -8.99
- Melting Point
- 204.73
- pKa Acid
- 4.51
- pKa Basic
- 8.93
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8980 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 3 | 0.8261 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 3 | 0.7472 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 3 | 0.7117 |
| Prostaglandin reductase 2 | Q8N8N7 | PTGR2_HUMAN | Homo sapiens | 3 | 0.7067 |