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Galdosol
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c(C2=O)cc(c(c1O)O)C(C)C |
|---|---|
| InChI | InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1 |
| InChIKey | SWVDNEGGBBYXGS-UWVAXJGDSA-N |
| Formula | C20H24O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 344.41 |
| Rotatable Bonds | 1 |
| TPSA | 83.83 |
| LogP | 3.41 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 344.16 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rosmarinuseriocalyx | Lamiaceae | Plantae | — |
Showing of synonyms
Galdosol
52591-18-1
(1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene-8,15-dione
SCHEMBL4194868
CHEMBL4098794
DTXSID301346717
AKOS040763850
NCGC00385289-01
NCGC00385289-01_C20H24O5_(6beta)-11,12-Dihydroxy-6,20-epoxyabieta-8(14),9(11),12-triene-7,20-dione
Pubchem:
13966127
Cas:
52591-18-1
Gnps:
CCMSLIB00000855502
Zinc:
ZINC000034199333
Chembl:
CHEMBL4098794
No compound-protein relationship available.
SMILES: C1CCCC(C123)C(OC2=O)C(=O)c4c3cccc4
Level: 0
Mol. Weight: 344.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.71
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.89
- Plasma Protein Binding
- 78.59
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- 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
- 15.86
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.46
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.04
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.3
- 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
- 1.23
- Rat (Acute)
- 2.67
- Rat (Chronic Oral)
- 2.74
- Fathead Minnow
- 3.95
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 397.47
- Hydration Free Energy
- -7.13
- Log(D) at pH=7.4
- 2.92
- Log(P)
- 2.78
- Log S
- -4.41
- Log(Vapor Pressure)
- -7.93
- Melting Point
- 224.53
- pKa Acid
- 5.61
- pKa Basic
- 4.99
No predicted protein targets found for this compound.