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Canophyllic acid
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | OC1CCC2C(C1C)(C)CCC1C2(C)CCC2(C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19-23,31H,8-18H2,1-7H3,(H,32,33) |
| InChIKey | SWXBCXVNBGHVGG-UHFFFAOYSA-N |
| Formula | C30H50O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 458.73 |
| Rotatable Bonds | 1 |
| TPSA | 57.53 |
| LogP | 7.31 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 458.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Manilkara obovata | Sapotaceae | Plantae | 362719 |
Showing of synonyms
Canophyllic acid
D:A-Friedooleanan-28-oic acid, 3.beta.-hydroxy-
D:A-Friedooleanan-28-oic acid, 3beta-hydroxy-
Swxbcxvnbghvgg-uhfffaoysa-n
10-hydroxy-2,2,6a,6a,8a,9,14a-heptamethyl-1,3,4,5,6,6b,7,8,9,10,11,12,12a,13,14,14b-hexadecahydropicene-4a-carboxylic acid
10-Hydroxy-2,2,6a,8a,9,12b,14a-heptamethylicosahydro-4a(2H)-picenecarboxylic acid #
Pubchem:
596679
CPRiL:
119102
SMILES: C1CCCC(CC2)C1C(C2C34)CCC3C5C(CC4)CCCC5
Level: 0
Mol. Weight: 458.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.41
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.800
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.0
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.990
- Plasma Protein Binding
- 24.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 3.030
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.340
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.000
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.920
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -77.360
- Rat (Acute)
- 2.410
- Rat (Chronic Oral)
- 1.960
- Fathead Minnow
- 3.970
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 433.510
- Hydration Free Energy
- -2.930
- Log(D) at pH=7.4
- 5.330
- Log(P)
- 6.77
- Log S
- -6.51
- Log(Vapor Pressure)
- -9.15
- Melting Point
- 313.97
- pKa Acid
- 5.95
- pKa Basic
- 8.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8081 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7108 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7002 |