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Suspensolide A
- Family: Plantae - Adoxaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Acylated Iridoid Glucoside
| Canonical Smiles | CCOC(=O)O[C@H]1CC2C([C@@]1(O)OC(=O)OCC)[C@@](C)(OC=C2COC1OC(CO)C(C(C1O)O)O)OC(=O)CC(C)C |
|---|---|
| InChI | InChI=1S/C27H42O16/c1-6-36-24(33)41-17-9-15-14(11-38-23-21(32)20(31)19(30)16(10-28)40-23)12-39-26(5,42-18(29)8-13(3)4)22(15)27(17,35)43-25(34)37-7-2/h12-13,15-17,19-23,28,30-32,35H,6-11H2,1-5H3/t15?,16?,17-,19?,20?,21?,22?,23?,26-,27-/m0/s1 |
| InChIKey | FXXFDXIHVTUMKG-RWPFOECKSA-N |
| Formula | C27H42O16 |
| HBA | 16 |
| HBD | 5 |
| MW | 622.62 |
| Rotatable Bonds | 11 |
| TPSA | 226.2 |
| LogP | 0.06 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 622.25 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Viburnum tinus | Adoxaceae | Plantae | 237959 |
Showing of synonyms
Suspensolide A
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2=COCC(C23)CCC3
Level: 1
Mol. Weight: 622.62 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 622.62 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 622.62 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.78
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.83
- Plasma Protein Binding
- 48.35
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.5
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.3
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.05
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.84
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -7011.82
- Rat (Acute)
- 2.72
- Rat (Chronic Oral)
- 3.8
- Fathead Minnow
- 16.68
- 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
- 359.09
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 0.53
- Log(P)
- 0.88
- Log S
- -1.89
- Log(Vapor Pressure)
- -10.24
- Melting Point
- 103.26
- pKa Acid
- 4.31
- pKa Basic
- 1.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8818 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8818 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8405 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8405 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7861 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7861 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7582 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7582 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7199 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7199 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7089 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 2 | 0.7089 |