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(5S,7R,8R,9R,10S)-(-)-7,8-seco-7, 8-oxacassa-13,15-dien-7-ol-17-al
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O=CC1=C(C=C)CC[C@H]2[C@H]1O[C@@H](O)C[C@@H]1[C@]2(C)CCCC1(C)C |
|---|---|
| InChI | InChI=1S/C20H30O3/c1-5-13-7-8-15-18(14(13)12-21)23-17(22)11-16-19(2,3)9-6-10-20(15,16)4/h5,12,15-18,22H,1,6-11H2,2-4H3/t15-,16-,17+,18-,20+/m0/s1 |
| InChIKey | DJMWXXLWWILMGF-HBWRTXEVSA-N |
| Formula | C20H30O3 |
| HBA | 3 |
| HBD | 1 |
| MW | 318.46 |
| Rotatable Bonds | 2 |
| TPSA | 46.53 |
| LogP | 4.02 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| 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)-(-)-7,8-seco-7, 8-oxacassa-13,15-dien-7-ol-17-al
CHEBI:69396
Q27137735
(5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-dien-7-ol-17-al
- Anyam JV, Daikwo PE, et al. (2021). Two New Antiprotozoal Diterpenes From the Roots of Acacia nilotica. Frontiers in Chemistry,2021,9. [View]
Pubchem:
70698077
Zinc:
ZINC000013303886
Chebi:
69396
Nmrshiftdb2:
70049319
Metabolights:
MTBLC69396
No compound-protein relationship available.
SMILES: C1CC=CC2OCCC(C3C12)CCCC3
Level: 0
Mol. Weight: 318.46 g/mol
Antiprotozoal
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.41
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.21
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.63
- Plasma Protein Binding
- 53.67
- 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
- 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
- 14.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.26
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.56
- 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
- 0.49
- Rat (Acute)
- 4.81
- Rat (Chronic Oral)
- 1.48
- 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
- 379.69
- Hydration Free Energy
- -5.28
- Log(D) at pH=7.4
- 3.72
- Log(P)
- 4.6
- Log S
- -4.26
- Log(Vapor Pressure)
- -6.32
- Melting Point
- 120.55
- pKa Acid
- 7.95
- pKa Basic
- 5.75