Select a section from the left sidebar
6,11,12,16-tetrahydroxy-5,8,11,13-abietatetra-en-7-one
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Abietane Diterpenoid
| Canonical Smiles | OCC(c1cc2C(=O)C(=C3[C@@](c2c(c1O)O)(C)CCCC3(C)C)O)C |
|---|---|
| InChI | InChI=1S/C20H26O5/c1-10(9-21)11-8-12-13(16(24)14(11)22)20(4)7-5-6-19(2,3)18(20)17(25)15(12)23/h8,10,21-22,24-25H,5-7,9H2,1-4H3/t10?,20-/m0/s1 |
| InChIKey | KPIDDSZEIRXHPH-IEOXRBHFSA-N |
| Formula | C20H26O5 |
| HBA | 5 |
| HBD | 4 |
| MW | 346.42 |
| Rotatable Bonds | 2 |
| TPSA | 97.99 |
| LogP | 3.67 |
| Number Rings | 3 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 346.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Clerodendrum eriophyllum | Verbenaceae | Plantae | 54214 |
Showing of synonyms
6,11,12,16-tetrahydroxy-5,8,11,13-abietatetra-en-7-one
No compound-protein relationship available.
SMILES: c1cccc(c12)C3C(=CC2=O)CCCC3
Level: 0
Mol. Weight: 346.42 g/mol
Anti-leishmanial
Antifungal
Antimalarial
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.88
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 73.89
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 13.89
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.48
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.18
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.9
- Micronucleos
- Toxic
- 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
- 0.79
- Rat (Acute)
- 2.61
- Rat (Chronic Oral)
- 3.21
- Fathead Minnow
- 4.02
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 415.35
- Hydration Free Energy
- -9.45
- Log(D) at pH=7.4
- 2.1
- Log(P)
- 2.4
- Log S
- -3.53
- Log(Vapor Pressure)
- -7.71
- Melting Point
- 184.33
- pKa Acid
- 5.91
- pKa Basic
- 5.46
No predicted protein targets found for this compound.