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2alpha,3alpha-diacetyltaraxer-14-en-28-oic acid
- Family: Plantae - Lauraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | CC(=O)[C@@H]1C[C@]2(C)C3CC[C@@]4(C(=CC[C@@]5(C4CC(C)(C)CC5)C(=O)O)[C@]3(C)CCC2C([C@@H]1C(=O)C)(C)C)C |
|---|---|
| InChI | InChI=1S/C34H52O4/c1-20(35)22-18-33(9)23(30(5,6)27(22)21(2)36)10-13-31(7)24-12-15-34(28(37)38)17-16-29(3,4)19-26(34)32(24,8)14-11-25(31)33/h12,22-23,25-27H,10-11,13-19H2,1-9H3,(H,37,38)/t22-,23?,25?,26?,27+,31-,32+,33-,34+/m0/s1 |
| InChIKey | CXYCBLMJUOKFCF-XRKGPUKSSA-N |
| Formula | C34H52O4 |
| HBA | 3 |
| HBD | 1 |
| MW | 524.79 |
| Rotatable Bonds | 3 |
| TPSA | 71.44 |
| LogP | 7.89 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 524.39 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypodaphnis zenkeri | Lauraceae | Plantae | 121077 |
Showing of synonyms
2alpha,3alpha-diacetyltaraxer-14-en-28-oic acid
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5
Level: 0
Mol. Weight: 524.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.45
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.76
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.54
- Plasma Protein Binding
- 99.74
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.84
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.53
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.78
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.75
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -615.68
- Rat (Acute)
- 2.28
- Rat (Chronic Oral)
- 2.29
- Fathead Minnow
- 4.72
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 505.91
- Hydration Free Energy
- -2.85
- Log(D) at pH=7.4
- 4.68
- Log(P)
- 6.61
- Log S
- -6.37
- Log(Vapor Pressure)
- -9.29
- Melting Point
- 286.09
- pKa Acid
- 6.14
- pKa Basic
- 5.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7015 |