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Di-podocarpanoid hugonone B
- Family: Plantae - Liliaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | O=C1[C@@H]2C3=C([C@@H](C1(C)O)[C@H]1[C@@]42CC[C@H]2[C@@](C4=CC(=O)[C@@]1(C)O)(C)CC[C@@H](C2(C)C)O)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C |
|---|---|
| InChI | InChI=1S/C36H50O6/c1-30(2)19-10-9-18-25(33(19,6)15-13-23(30)38)27-29(40)35(8,42)26(18)28-34(7,41)24(39)17-21-32(5)14-12-22(37)31(3,4)20(32)11-16-36(21,27)28/h17,19-20,22,26-28,37,41-42H,9-16H2,1-8H3/t19-,20-,22+,26-,27+,28-,32-,33-,34-,35?,36+/m1/s1 |
| InChIKey | PQWZTIFQLLOKAH-VRWXKVQMSA-N |
| Formula | C36H50O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 578.79 |
| Rotatable Bonds | 0 |
| TPSA | 111.9 |
| LogP | 5.13 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 578.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hugonia busseana | Liliaceae | Plantae | 586373 |
Showing of synonyms
Di-podocarpanoid hugonone B
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C234)=CC(=O)CC4C5C6=C(C3C(=O)C5)C7C(CC6)CC(=O)CC7
Level: 0
Mol. Weight: 578.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.97
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.86
- Plasma Protein Binding
- 93.18
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 7.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.29
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.45
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.21
- 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
- Toxic
- T. Pyriformis
- -6500.3
- Rat (Acute)
- 3.1
- Rat (Chronic Oral)
- 1.91
- Fathead Minnow
- 19.35
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 397.75
- Hydration Free Energy
- -2.84
- Log(D) at pH=7.4
- 4.57
- Log(P)
- 4.58
- Log S
- -5.42
- Log(Vapor Pressure)
- -11.12
- Melting Point
- 308.5
- pKa Acid
- 5.99
- pKa Basic
- 3.49
No predicted protein targets found for this compound.