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Lobophysterol D
- Family: Animalia - Alcyoniidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)C)C)C |
|---|---|
| InChI | InChI=1S/C30H52O5/c1-15(2)17(4)27(5)14-22(27)16(3)20-8-9-21-19-12-23(32)30(35)13-18(31)10-11-28(30,6)24(19)25(33)26(34)29(20,21)7/h15-26,31-35H,8-14H2,1-7H3/t16-,17+,18-,19-,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,30-/m0/s1 |
| InChIKey | WGXBWHYLZVPKHF-OEBGNNFHSA-N |
| Formula | C30H52O5 |
| HBA | 5 |
| HBD | 5 |
| MW | 492.74 |
| Rotatable Bonds | 4 |
| TPSA | 101.15 |
| LogP | 3.99 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 492.38 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sarcophyton acutum | Alcyoniidae | Animalia | 339019 |
Showing of synonyms
Lobophysterol D
Pubchem:
171120458
No compound-protein relationship available.
SMILES: C1CC1CC2CCC(C23)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 492.74 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 492.74 g/mol
SMILES: C1CC1
Level: 0
Mol. Weight: 492.74 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.1
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 97.55
- 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
- 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
- 3.49
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.11
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.51
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.08
- 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
- -287.27
- Rat (Acute)
- 3.26
- Rat (Chronic Oral)
- 2.47
- Fathead Minnow
- 3.44
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 496.71
- Hydration Free Energy
- -2.96
- Log(D) at pH=7.4
- 4.77
- Log(P)
- 5.35
- Log S
- -4.2
- Log(Vapor Pressure)
- -11.4
- Melting Point
- 187.46
- pKa Acid
- 8.24
- pKa Basic
- 8.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.8659 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.8054 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7467 |