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Drosericarpone
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Lactone
| Canonical Smiles | CC(=O)O[C@@H]1C=C2C(C)(C)OC(=O)CC[C@@]2(C2[C@]1(C)[C@]1(C)CC[C@H](C1CC2)/C(=C\CCC(O)(C)C)/C)COC(=O)C |
|---|---|
| InChI | InChI=1S/C34H52O7/c1-21(11-10-16-30(4,5)38)24-14-17-32(8)25(24)12-13-26-33(32,9)28(40-23(3)36)19-27-31(6,7)41-29(37)15-18-34(26,27)20-39-22(2)35/h11,19,24-26,28,38H,10,12-18,20H2,1-9H3/b21-11-/t24-,25?,26?,28+,32+,33-,34-/m0/s1 |
| InChIKey | YCLLXMHNUCXRQO-OHXVVULKSA-N |
| Formula | C34H52O7 |
| HBA | 7 |
| HBD | 1 |
| MW | 572.78 |
| Rotatable Bonds | 7 |
| TPSA | 99.13 |
| LogP | 6.47 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.79 |
| Exact Mass | 572.37 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome droserifolia | Capparaceae | Plantae | 511510 |
Showing of synonyms
Drosericarpone
Pubchem:
163039068
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(=O)OC4
Level: 0
Mol. Weight: 572.78 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.85
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.96
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.52
- Plasma Protein Binding
- 85.04
- 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
- 6.22
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.28
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.16
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.74
- 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
- Safe
- T. Pyriformis
- -2305.47
- Rat (Acute)
- 2.58
- Rat (Chronic Oral)
- 2.05
- Fathead Minnow
- 11.91
- 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
- 455.32
- Hydration Free Energy
- -2.79
- Log(D) at pH=7.4
- 3.8
- Log(P)
- 4.48
- Log S
- -6.74
- Log(Vapor Pressure)
- -8.54
- Melting Point
- 189.01
- pKa Acid
- 11.34
- pKa Basic
- 6.21
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7414 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7414 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7153 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7153 |