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Salmahyrtisol A
- Family: Animalia - Thorectidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Pentacyclic Sesterterpene Ester
| Canonical Smiles | CC(=O)O[C@@H]1c2occc2[C@H](C[C@@H]2[C@]1(C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-16(28)31-23-22-17(9-13-30-22)18(29)14-20-26(5)12-8-19-24(2,3)10-7-11-25(19,4)21(26)15-27(20,23)6/h9,13,18-21,23,29H,7-8,10-12,14-15H2,1-6H3/t18-,19-,20-,21+,23+,25-,26-,27-/m0/s1 |
| InChIKey | HTVZLAVMRJYGFM-XOLBZSSLSA-N |
| Formula | C27H40O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 428.61 |
| Rotatable Bonds | 1 |
| TPSA | 59.67 |
| LogP | 6.6 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 428.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hyrtios erecta | Thorectidae | Animalia | 279628 |
Showing of synonyms
Salmahyrtisol A
[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate
((1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo(11.8.0.02,11.05,9.014,19)henicosa-5(9),6-dien-10-yl) acetate
(1R,2S,4S,10S,11S,13R,14S,19S)-4-Hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo(11.8.0.0,.0,.0,)henicosa-5(9),6-dien-10-yl acetic acid
(1R,2S,4S,10S,11S,13R,14S,19S)-4-Hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.0,.0,.0,]henicosa-5(9),6-dien-10-yl acetic acid
CHEMBL458031
No compound-protein relationship available.
SMILES: c1coc(c12)CC3C(CC2)C4C(C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 428.61 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.77
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.62
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.63
- Plasma Protein Binding
- 89.66
- 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
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 12.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.07
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.64
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.79
- 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
- -48.24
- Rat (Acute)
- 2.18
- Rat (Chronic Oral)
- 2.16
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 437.86
- Hydration Free Energy
- -3.21
- Log(D) at pH=7.4
- 5.57
- Log(P)
- 5.43
- Log S
- -6.03
- Log(Vapor Pressure)
- -8.63
- Melting Point
- 217.76
- pKa Acid
- 10.08
- pKa Basic
- 6.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 3 | 0.8217 |
| Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 3 | 0.8217 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 3 | 0.7492 |
| Albumin | P02768 | ALBU_HUMAN | Homo sapiens | 3 | 0.7492 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7257 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | P13922 | DRTS_PLAFK | Plasmodium falciparum | 2 | 0.7257 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7141 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7141 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 3 | 0.7140 |
| NADPH dehydrogenase 1 | Q02899 | OYE1_SACPS | Saccharomyces pastorianus | 3 | 0.7140 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7022 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7022 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7001 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7001 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7000 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7000 |