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(ent)-16beta,17-dihydroxykauran-20-oic acid
- Family: Plantae - Compositae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)CC(=O)O |
|---|---|
| InChI | InChI=1S/C21H34O4/c1-18(2)7-3-8-20(11-17(23)24)15(18)6-9-19-10-14(4-5-16(19)20)21(25,12-19)13-22/h14-16,22,25H,3-13H2,1-2H3,(H,23,24)/t14-,15-,16-,19+,20+,21+/m1/s1 |
| InChIKey | ZLIZOQZZLFGQRC-TWRXUGSLSA-N |
| Formula | C21H34O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 350.5 |
| Rotatable Bonds | 3 |
| TPSA | 77.76 |
| LogP | 3.6 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 350.25 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Psiadia punctulata | Compositae | Plantae | 72969 |
Showing of synonyms
(ent)-16beta,17-dihydroxykauran-20-oic acid
No compound-protein relationship available.
SMILES: C1CC(C2)CCC(C123)C4C(CC3)CCCC4
Level: 0
Mol. Weight: 350.5 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.06
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.08
- Plasma Protein Binding
- 78.63
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.73
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.07
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.08
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -2.81
- Rat (Acute)
- 2.14
- Rat (Chronic Oral)
- 2.57
- Fathead Minnow
- 3.9
- 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
- 426.71
- Hydration Free Energy
- -4.47
- Log(D) at pH=7.4
- 1.25
- Log(P)
- 2.81
- Log S
- -4.06
- Log(Vapor Pressure)
- -8.98
- Melting Point
- 190.87
- pKa Acid
- 4.5
- pKa Basic
- 8.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7825 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 4 | 0.7825 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7152 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7152 |