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Herbalbin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
| Canonical Smiles | C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@]2(C)O[C@@H]2C[C@@H]1O)C |
|---|---|
| InChI | InChI=1S/C15H22O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12+,14-,15+/m0/s1 |
| InChIKey | KSSFMQIBDVMDIX-CCUJSXPSSA-N |
| Formula | C15H22O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 266.34 |
| Rotatable Bonds | 0 |
| TPSA | 59.06 |
| LogP | 1.5 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 266.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Artemisia herba-alba | Asteraceae | Plantae | 72329 |
Showing of synonyms
Herbalbin
3-Hydroxy-3a,6,8c-trimethylperhydrooxireno[2',3':7,8]naphtho[1,2- b]furan-7(2H)-one
- Boriky D, Berrada M, et al. (1996). Eudesmanolides from Artemisia herba-alba.. Phytochemistry,1996,43(1),309-311. [View]
No compound-protein relationship available.
SMILES: C12C(O2)CCC3C1C4C(CC(=O)O4)CC3
Level: 0
Mol. Weight: 266.34 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.49
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.14
- Plasma Protein Binding
- 30.57
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 16.41
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.57
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.02
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.54
- Rat (Acute)
- 1.98
- Rat (Chronic Oral)
- 1.43
- Fathead Minnow
- 3.56
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 370.21
- Hydration Free Energy
- -5.98
- Log(D) at pH=7.4
- 0.78
- Log(P)
- 1.09
- Log S
- -1.87
- Log(Vapor Pressure)
- -5.34
- Melting Point
- 138.41
- pKa Acid
- 6.15
- pKa Basic
- 6.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7959 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7959 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7503 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7503 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7020 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7020 |