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Cis-10-heptadecenoic acid
- Family: Plantae - Guttiferae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Fatty Acid
| Canonical Smiles | CCCCCC/C=C\CCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7- |
| InChIKey | GDTXICBNEOEPAZ-FPLPWBNLSA-N |
| Formula | C17H32O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 268.44 |
| Rotatable Bonds | 14 |
| TPSA | 37.3 |
| LogP | 5.72 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.82 |
| Exact Mass | 268.24 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hypericum riparium | Guttiferae | Plantae | 269018 |
Showing of synonyms
Cis-10-heptadecenoic acid
(Z)-heptadec-10-enoic acid
29743-97-3
(10Z)-10-Heptadecenoic acid
H8A6DO053E
(10Z)-heptadec-10-enoic acid
DTXSID801020803
10-Heptadecenoic acid (17:1(n-7))
Heptadecenoic acids
Fatty acid 17:1
CHEBI:36001
DTXCID001505188
C17:1
28040-00-8
636-906-3
Heptadecenoic acid
10Z-heptadecenoic acid
10-cis-heptadecenoic acid
10-Heptadecenoic acid, (10Z)-
C17:1n-7
Cis-10-Heptadecenoic Acid (Solution in ethanol)
UNII-H8A6DO053E
MFCD00133175
(10Z)-heptadecenoic acid
Cis-tetradec-10-enoic acid
(Z)-heptadec-10-enoicacid
C17:1 n-7 cis
17:1 n-7 cis
SCHEMBL455688
CHEBI:75094
MSK1734
GDTXICBNEOEPAZ-FPLPWBNLSA-N
EBA74397
LMFA01030283
Cis-10-Heptadecenoic acid, >=99%
AKOS015839834
BP-40877
BS-48910
DB-318919
HY-116037
CS-0063575
E78066
Q27145121
Z 10-Heptadecenoic Acid
Pubchem:
5312435
Cas:
29743-97-3
Gnps:
CCMSLIB00000569518
Zinc:
ZINC000095626152
Chebi:
75094
Metabolights:
MTBLC75094
CPRiL:
419335
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.79
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.1
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.29
- Plasma Protein Binding
- 45.8
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- 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
- -0.77
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.35
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.89
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.23
- 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
- 4.48
- Rat (Acute)
- 1.41
- Rat (Chronic Oral)
- 2.28
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 350.05
- Hydration Free Energy
- -4.83
- Log(D) at pH=7.4
- 3.2
- Log(P)
- 6.84
- Log S
- -4.4
- Log(Vapor Pressure)
- -5.87
- Melting Point
- 45.14
- pKa Acid
- 4.92
- pKa Basic
- 8.77
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9883 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.9709 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.9598 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.9382 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.9088 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.8664 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8219 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7688 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7633 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7531 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7498 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7480 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7447 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7436 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7428 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7368 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7365 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7308 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7305 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7297 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7267 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7263 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7258 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7257 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7214 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7210 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 2 | 0.7200 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7197 |
| Glutamate receptor 4 | P19493 | GRIA4_RAT | Rattus norvegicus | 2 | 0.7169 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7165 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7161 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7152 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7152 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7117 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7109 |
| Geranylgeranyl pyrophosphate synthase BTS1 | Q12051 | GGPPS_YEAST | Saccharomyces cerevisiae | 2 | 0.7107 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7096 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7092 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7040 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7023 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7009 |