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Hypercalin C
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | C1(=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C[C@H]1[C@H](CCC1C(=C)C)O)O)C(=O)C(C)C |
|---|---|
| InChI | InChI=1S/C29H42O5/c1-16(2)11-13-29(14-12-17(3)4)27(33)22(15-21-20(18(5)6)9-10-23(21)30)26(32)24(28(29)34)25(31)19(7)8/h11-12,19-21,23,30,32-33H,5,9-10,13-15H2,1-4,6-8H3/t20?,21-,23+/m1/s1 |
| InChIKey | BHELRQLSVSYOIH-VBFAWGIDSA-N |
| Formula | C29H42O5 |
| HBA | 5 |
| HBD | 3 |
| MW | 470.65 |
| Rotatable Bonds | 9 |
| TPSA | 94.83 |
| LogP | 6.47 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.59 |
| Exact Mass | 470.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypericum riparium | Hypericaceae | Plantae | 269018 |
Showing of synonyms
Hypercalin C
No compound-protein relationship available.
SMILES: C1CCCC1CC2=CCC(=O)C=C2
Level: 1
Mol. Weight: 470.65 g/mol
SMILES: O=C1C=CC=CC1
Level: 0
Mol. Weight: 470.65 g/mol
SMILES: C1CCCC1
Level: 0
Mol. Weight: 470.65 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -4.41
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.77
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.08
- Plasma Protein Binding
- 84.19
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.44
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.86
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.64
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.89
- 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
- -79.09
- Rat (Acute)
- 4.88
- Rat (Chronic Oral)
- 3.04
- Fathead Minnow
- 4.87
- 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
- 440.29
- Hydration Free Energy
- -2.75
- Log(D) at pH=7.4
- 3.96
- Log(P)
- 6.86
- Log S
- -5.08
- Log(Vapor Pressure)
- -8.26
- Melting Point
- 108.57
- pKa Acid
- 6.99
- pKa Basic
- 2.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8625 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.8037 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7527 |