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Falcarinol
- Family: Plantae - Umbelliferae
- Kingdom: Plantae
- Class: Polyacetylene
| Canonical Smiles | CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O |
|---|---|
| InChI | InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 |
| InChIKey | UGJAEDFOKNAMQD-QXPKXGMISA-N |
| Formula | C17H24O |
| HBA | 1 |
| HBD | 1 |
| MW | 244.38 |
| Rotatable Bonds | 8 |
| TPSA | 20.23 |
| LogP | 3.85 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.53 |
| Exact Mass | 244.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eryngium triquetrum | Umbelliferae | Plantae | 1094608 |
Showing of synonyms
Falcarinol
21852-80-2
Panaxynol
1,9-Heptadecadiene-4,6-diyn-3-ol
(R)-(-)-Falcarinol
(-)-Falcarinol
8P1DJD416I
FALCARINOL [HSDB]
(-)-PANAXYNOL
HSDB 7070
DTXSID50415266
(CIS)-(-)-3-HYDROXY-1,9-HEPTADECADIEN-4,6-DIYNE
(3S)-Falcarinol
Heptadeca-1,9Z-dien-4,6-diyn-3-ol
Heptadeca-1,9E-dien-4,6-diyne-3R-ol
1,9Heptadecadiene4,6diyn3ol
DTXCID201326362
(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
CHEBI:66722
CHEMBL71260
(Z)-(-)-1,9-heptadecadiene-4,6-diyne-3-ol
(R,Z)-Heptadeca-1,9-dien-4,6-diyn-3-ol
(3R)-faclarinol
3(R)-Falcarinol
UNII-8P1DJD416I
SCHEMBL40767
GLXC-13583
HY-N1455
BDBM50573712
LMFA05000689
NSC762010
1,9Z-heptadecadien-4,6-diyn-3R-ol
AKOS032946019
NSC-762010
AC-34681
DA-53109
FF168800
MS-23462
CS-0016901
NS00075460
C08450
G13266
Q413192
Pubchem:
5281149
Cas:
21852-80-2
Gnps:
CCMSLIB00006508790
Zinc:
ZINC000008221109
Kegg Ligand:
C08450
Chebi:
66722
Nmrshiftdb2:
60025643
Metabolights:
MTBLC66722
Chembl:
CHEMBL71260
Comptox:
DTXSID50415266
CPRiL:
55398
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.18
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.01
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.15
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.87
- Plasma Protein Binding
- 43.04
- 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
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.02
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.81
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.49
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.22
- Micronucleos
- Safe
- 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
- 3.56
- Rat (Acute)
- 2.19
- Rat (Chronic Oral)
- 2.05
- Fathead Minnow
- 4.44
- 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
- 308.96
- Hydration Free Energy
- -2.12
- Log(D) at pH=7.4
- 4.41
- Log(P)
- 5.97
- Log S
- -4.43
- Log(Vapor Pressure)
- -4.76
- Melting Point
- 0.2
- pKa Acid
- 7.67
- pKa Basic
- 1.47
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7592 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7551 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7475 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7372 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7346 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7320 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7309 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7290 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7280 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7249 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7189 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7182 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7178 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7171 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7164 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7159 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7126 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7060 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 2 | 0.7053 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7037 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7030 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7018 |