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1,2-dihydro-11-acetoxy-falcarindiol
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
- Class: Polyacetylene
| Canonical Smiles | CCCCCCC(OC(=O)C)/C=C\[C@@H](C#CC#C[C@H](CC)O)O |
|---|---|
| InChI | InChI=1S/C19H28O4/c1-4-6-7-8-13-19(23-16(3)20)15-14-18(22)12-10-9-11-17(21)5-2/h14-15,17-19,21-22H,4-8,13H2,1-3H3/b15-14-/t17-,18+,19?/m0/s1 |
| InChIKey | ITENDJOOTGPPGG-DHTNWDOQSA-N |
| Formula | C19H28O4 |
| HBA | 4 |
| HBD | 2 |
| MW | 320.43 |
| Rotatable Bonds | 9 |
| TPSA | 66.76 |
| LogP | 2.58 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.63 |
| Exact Mass | 320.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eryngium tricuspidatum | Umbelliferae | Plantae | 488472 |
Showing of synonyms
1,2-dihydro-11-acetoxy-falcarindiol
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.17
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.44
- Plasma Protein Binding
- 28.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.79
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- -0.07
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.36
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 0.69
- Rat (Acute)
- 2.49
- Rat (Chronic Oral)
- 1.97
- Fathead Minnow
- 4.27
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 356.32
- Hydration Free Energy
- -6.66
- Log(D) at pH=7.4
- 2.84
- Log(P)
- 3.98
- Log S
- -3.68
- Log(Vapor Pressure)
- -6.31
- Melting Point
- 19.54
- pKa Acid
- 7.95
- pKa Basic
- 2.22
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.9425 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 3 | 0.9195 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.9171 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.9034 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8678 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.8555 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.8506 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.8466 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 3 | 0.8459 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.8451 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.8202 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8156 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8103 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7959 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7862 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7749 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7746 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 3 | 0.7722 |
| Regulatory protein SdiA | P07026 | SDIA_ECOLI | Escherichia coli | 3 | 0.7691 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7561 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 3 | 0.7532 |
| Nuclear receptor ROR-gamma | P51449 | RORG_HUMAN | Homo sapiens | 2 | 0.7517 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7487 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7454 |
| Ferric enterobactin-binding periplasmic protein FepB | P0AEL6 | FEPB_ECOLI | Escherichia coli | 3 | 0.7413 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7387 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7368 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7360 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7346 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 2 | 0.7343 |
| Raucaffricine-O-beta-D-glucosidase | Q9SPP9 | RG1_RAUSE | Rauvolfia serpentina | 3 | 0.7321 |
| Nuclear receptor subfamily 1 group I member 3 | O35627 | NR1I3_MOUSE | Mus musculus | 2 | 0.7281 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7278 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7250 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7228 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7225 |
| Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 2 | 0.7224 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7188 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7168 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.7164 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7160 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7154 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7134 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7128 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7122 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7121 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7116 |
| Androgen receptor | P19091 | ANDR_MOUSE | Mus musculus | 3 | 0.7109 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7109 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7106 |
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.7106 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7103 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7089 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7082 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7075 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7067 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7065 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7061 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7057 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7043 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7040 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7038 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7034 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7033 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7020 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7016 |
| Androgen receptor | O97775 | ANDR_PANTR | Pan troglodytes | 3 | 0.7015 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7013 |