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Isoadiantol
- Family: Plantae - Pteridaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Oleanane Triterpenoid
| Canonical Smiles | CC([C@@H]1CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)O |
|---|---|
| InChI | InChI=1S/C30H52O/c1-20(31)21-12-16-29(7)24-11-10-23-26(4)15-9-14-25(2,3)22(26)13-17-28(23,6)30(24,8)19-18-27(21,29)5/h20-24,31H,9-19H2,1-8H3/t20?,21-,22-,23+,24+,26-,27-,28+,29+,30+/m0/s1 |
| InChIKey | NQFCYGLPPJBALD-ULHLHCEOSA-N |
| Formula | C30H52O |
| HBA | 1 |
| HBD | 1 |
| MW | 428.75 |
| Rotatable Bonds | 1 |
| TPSA | 20.23 |
| LogP | 8.25 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 428.4 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Adiantum capillus-veneris | Pteridaceae | Plantae | 13818 |
Showing of synonyms
Isoadiantol
Pubchem:
162817119
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 428.75 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.77
- 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
- -3.02
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.61
- Plasma Protein Binding
- 88.96
- 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
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.41
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.07
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.85
- 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
- -37.1
- Rat (Acute)
- 2.36
- Rat (Chronic Oral)
- 1.5
- Fathead Minnow
- 3.89
- 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
- 378.56
- Hydration Free Energy
- -2.95
- Log(D) at pH=7.4
- 7.9
- Log(P)
- 8.03
- Log S
- -7.06
- Log(Vapor Pressure)
- -8.01
- Melting Point
- 256.64
- pKa Acid
- 13.66
- pKa Basic
- 7.88
| 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 | 0.7345 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7345 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7191 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7191 |