Select a section from the left sidebar
Clethric acid
- Family: Plantae - Annonaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OCC1(CO)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C30H48O6/c1-18-8-13-29(24(34)35)15-14-26(3)19(23(29)28(18,5)36)6-7-20-25(2)11-10-22(33)30(16-31,17-32)21(25)9-12-27(20,26)4/h6,18,20-23,31-33,36H,7-17H2,1-5H3,(H,34,35)/t18-,20-,21-,22-,23-,25-,26-,27-,28-,29+/m1/s1 |
| InChIKey | MDDPTIWFHAUVPJ-YIHHDBOSSA-N |
| Formula | C30H48O6 |
| HBA | 5 |
| HBD | 5 |
| MW | 504.71 |
| Rotatable Bonds | 3 |
| TPSA | 118.22 |
| LogP | 4.15 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 504.35 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Oxyanthus unilocularis | Annonaceae | Plantae | 1768086 |
Showing of synonyms
Clethric acid
UNII-2IL807ME4O
2IL807ME4O
68800-57-7
URS-12-EN-28-oic acid, 3,19,23,24-tetrahydroxy-, (3alpha)-
URS-12-EN-28-OIC ACID, 3,19,23,24-TETRAHYDROXY-, (3.ALPHA.)-
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
(1R,2R,4AS,6as,6BR,8ar,10R,12ar,12BR,14BR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Q27254790
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 504.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.59
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.05
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.04
- Plasma Protein Binding
- 85.85
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 1.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.77
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.84
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.48
- 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
- Toxic
- T. Pyriformis
- -381.59
- Rat (Acute)
- 3.08
- Rat (Chronic Oral)
- 2.81
- Fathead Minnow
- 3.83
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 498.51
- Hydration Free Energy
- -3.1
- Log(D) at pH=7.4
- 1.91
- Log(P)
- 3.11
- Log S
- -4.12
- Log(Vapor Pressure)
- -11.1
- Melting Point
- 244.78
- pKa Acid
- 4.86
- pKa Basic
- 7.61
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7527 |