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Friedelanol
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | OC1CCC2C(C1C)(C)CCC1C2(C)CCC2(C1(C)CCC1(C2CC(C)(C)CC1)C)C |
|---|---|
| InChI | InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3 |
| InChIKey | XCDQFROEGGNAER-UHFFFAOYSA-N |
| Formula | C30H52O |
| HBA | 1 |
| HBD | 1 |
| MW | 428.75 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 8.25 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 428.4 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Desbordesia glaucescens | Irvingiaceae | Plantae | 300981 |
| 2 | Manilkara obovata | Sapotaceae | Plantae | 362719 |
Showing of synonyms
Friedelanol
Friedelan-3.alpha.-ol
D:A-Friedooleanan-3.alpha.-ol
D:A-Friedooleanan-3-ol, (3.alpha.)-
XCDQFROEGGNAER-UHFFFAOYSA-N
FAA08572
NSC407041
NSC-407041
4,4a,6b,8a,11,11,12b,14a-Octamethyldocosahydro-3-picenol #
4,4A,6B,8A,11,11,12B,14A-OCTAMETHYL-HEXADECAHYDROPICEN-3-OL
24,25,26-Trinoroleanan-3-ol, 5,9,13-trimethyl-, (3|A,4|A,5|A,8|A,9|A,10|A,13|A,14|A)-
- Akosung E, Kenmogne SB, et al. (2021). Bioactive constituents from Manilkara obovata (Sabine & G.Don) J.H.Hemsl.. Natural product research,2021, 35(22), 4347-4356. [View] [PubMed]
- Kuete V, Dongmo Mafodong F, et al. (2017). In vitro cytotoxicity of compounds isolated from Desbordesia glaucescens against human carcinoma cell lines. South African Journal of Botany, 2017, 111, 37-43. [View]
CPRiL:
157447
SMILES: C1CCCC(CC2)C1C(C2C34)CCC3C5C(CC4)CCCC5
Level: 0
Mol. Weight: 428.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.74
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.420
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.79
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.620
- Plasma Protein Binding
- 24.8
- 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
- 11.030
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.740
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.090
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.050
- 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
- -27.600
- Rat (Acute)
- 2.270
- Rat (Chronic Oral)
- 1.520
- Fathead Minnow
- 4.630
- 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
- 370.760
- Hydration Free Energy
- -3.310
- Log(D) at pH=7.4
- 7.880
- Log(P)
- 8.29
- Log S
- -7.57
- Log(Vapor Pressure)
- -7.51
- Melting Point
- 291.01
- pKa Acid
- 13.71
- pKa Basic
- 8.41
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7332 |
| Multidrug transporter MdfA | P0AEY8 | MDFA_ECOLI | Escherichia coli | 3 | 0.7215 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 3 | 0.7198 |