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(5S,7R,8R,9R,10S,13Z,17S)-7,8:7,17:16,17-triepoxy-7,8-seco-cassa-13-ene
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | CC1(C)CCC[C@]2(C1CC1OC3C4=C(CC[C@H]2[C@H]4O1)CCO3)C |
|---|---|
| InChI | InChI=1S/C20H30O3/c1-19(2)8-4-9-20(3)13-6-5-12-7-10-21-18-16(12)17(13)22-15(23-18)11-14(19)20/h13-15,17-18H,4-11H2,1-3H3/t13-,14?,15?,17+,18?,20+/m0/s1 |
| InChIKey | GEKXELIAFZHNEX-FWRREYKMSA-N |
| Formula | C20H30O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 318.46 |
| Rotatable Bonds | 0 |
| TPSA | 27.69 |
| LogP | 4.42 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 318.22 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acacia nilotica | Mimosaceae | Plantae | 138033 |
Showing of synonyms
(5S,7R,8R,9R,10S,13Z,17S)-7,8:7,17:16,17-triepoxy-7,8-seco-cassa-13-ene
- Anyam JV, Daikwo PE, et al. (2021). Two New Antiprotozoal Diterpenes From the Roots of Acacia nilotica. Frontiers in Chemistry,2021,9. [View]
No compound-protein relationship available.
SMILES: C12=C3CCC4C1OC(OC2OCC3)CC5C4CCCC5
Level: 0
Mol. Weight: 318.46 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.49
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 43.06
- 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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 20.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.15
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.58
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.8
- Micronucleos
- Safe
- 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
- 0.48
- Rat (Acute)
- 2.01
- Rat (Chronic Oral)
- 1.17
- Fathead Minnow
- 3.92
- 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
- 359.81
- Hydration Free Energy
- -2.09
- Log(D) at pH=7.4
- 4.22
- Log(P)
- 4.73
- Log S
- -5.35
- Log(Vapor Pressure)
- -5.26
- Melting Point
- 76.9
- pKa Acid
- 11.55
- pKa Basic
- 6.87
| 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 | 0.8406 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7545 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7292 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7137 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7046 |