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(1beta,4beta,5beta,6alpha,7alpha,11S)-aromadendr-9-en-13,14-dioic acid
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Aromadendrane Sesquiterpenoid
| Canonical Smiles | C[C@H]1CC[C@H]2[C@@H]1[C@H]1[C@H]([C@]1(C)C(=O)O)CC=C2C(=O)O |
|---|---|
| InChI | InChI=1S/C15H20O4/c1-7-3-4-8-9(13(16)17)5-6-10-12(11(7)8)15(10,2)14(18)19/h5,7-8,10-12H,3-4,6H2,1-2H3,(H,16,17)(H,18,19)/t7-,8+,10+,11+,12+,15-/m0/s1 |
| InChIKey | NKLUFQREODOOJI-OUVXCRBYSA-N |
| Formula | C15H20O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 264.32 |
| Rotatable Bonds | 2 |
| TPSA | 74.6 |
| LogP | 2.4 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 264.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Alafia multiflora | Apocynaceae | Plantae | 2708710 |
Showing of synonyms
(1beta,4beta,5beta,6alpha,7alpha,11S)-aromadendr-9-en-13,14-dioic acid
No compound-protein relationship available.
SMILES: C12C(C1)CC=CC3C2CCC3
Level: 0
Mol. Weight: 264.32 g/mol
Cancer cell growth inhibitory
Absorption
- Caco-2 (logPapp)
- -5.32
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.0
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.41
- Plasma Protein Binding
- 79.81
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -0.32
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.03
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.2
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.06
- 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
- 0.12
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 1.8
- Fathead Minnow
- 3.42
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 365.79
- Hydration Free Energy
- -6.24
- Log(D) at pH=7.4
- -1.31
- Log(P)
- 3.43
- Log S
- -3.75
- Log(Vapor Pressure)
- -9.38
- Melting Point
- 217.14
- pKa Acid
- 3.62
- pKa Basic
- 8.4
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 3 | 0.7432 |