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Falcarindiol

Family: Plantae - Apiaceae
Kingdom: Plantae
Class: Alkene
- Subclass: Polyacetylene

Canonical Smiles	CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
InChI	InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
InChIKey	QWCNQXNAFCBLLV-YWALDVPYSA-N
Formula	C₁₇H₂₄O₂
HBA	2
HBD	2
MW	260.38
Rotatable Bonds	8
TPSA	40.46
LogP	2.82
Number Rings	0
Number Aromatic Rings	0
Heavy Atom Count	19
Formal Charge	0
Fraction CSP3	0.53
Exact Mass	260.18
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Daucus carota subsp. carota	Apiaceae	Plantae	—

Showing of synonyms

Ahmed AA, Bishr MM, et al. (2005). Rare trisubstituted sesquiterpenes daucanes from the wild Daucus carota. Phytochemistry,2005,66(14),1680-1684. [View] [PubMed]

Pubchem: 5281148

Cas: 55297-87-5

Gnps: CCMSLIB00006440412

Zinc: ZINC000008214562

Kegg Ligand: C08449

Nmrshiftdb2: 60027339

Chembl: CHEMBL69018

Bindingdb: 50071370

CPRiL: 59051

No scaffolds available.

Antimicrobial

Absorption

Caco-2 (logPapp): -4.33
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.04
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.09

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.61
Plasma Protein Binding: 37.91
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: Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 8.09
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.89
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.27
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.62
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: 2.07
Rat (Acute): 2.39
Rat (Chronic Oral): 2.09
Fathead Minnow: 4.28
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: 318.73
Hydration Free Energy: -5.44
Log(D) at pH=7.4: 3.14
Log(P): 4.48
Log S: -3.46
Log(Vapor Pressure): -5.62
Melting Point: 37.27
pKa Acid: 6.79
pKa Basic: 0.07

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	3	0.8134
Sodium/potassium-transporting ATPase subunit alpha	Q4H132	Q4H132_SQUAC	Squalus acanthias	3	0.8134
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	3	0.7952
Cytochrome P450	Q93H81	Q93H81_STRAX	Streptomyces avermitilis	3	0.7952
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7620
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	2	0.7620
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7578
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7578
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7472
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7472
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7406
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7406
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7356
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	2	0.7356
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7340
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7340
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7331
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7331
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7317
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	2	0.7317
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7284
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7284
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7269
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7269
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7268
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	2	0.7268
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	2	0.7266
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	2	0.7266
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	2	0.7255
Methionine aminopeptidase 2	P9WK19	MAP12_MYCTU	Mycobacterium tuberculosis	2	0.7255
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7241
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7241
Muconolactone Delta-isomerase	Q8G9L0	Q8G9L0_RHOOP	Rhodococcus opacus	2	0.7240
Muconolactone Delta-isomerase	Q8G9L0	Q8G9L0_RHOOP	Rhodococcus opacus	2	0.7240
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7232
Phosphotriesterase	Q5KZU5	Q5KZU5_GEOKA	Geobacillus kaustophilus	2	0.7232
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	2	0.7197
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase	P9WNH5	HSAD_MYCTU	Mycobacterium tuberculosis	2	0.7197
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7126
Vitamin D-binding protein	P02774	VTDB_HUMAN	Homo sapiens	2	0.7126
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7115
N-alpha-acetyltransferase 50	Q9GZZ1	NAA50_HUMAN	Homo sapiens	3	0.7115
TamL	D3Y1I2	D3Y1I2_9ACTN	Streptomyces sp. 307-9	2	0.7096
TamL	D3Y1I2	D3Y1I2_9ACTN	Streptomyces sp. 307-9	2	0.7096

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