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Biemnic acid
- Family: Animalia - Desmacellidae
- Kingdom: Animalia
-
Class: Lipid
- Subclass: Fatty Acid
| Canonical Smiles | CCCCCC/C=C/CC#CCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C15H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h7-8H,2-6,9,12-14H2,1H3,(H,16,17)/b8-7+ |
| InChIKey | ZHTKUVBMSJKGAR-BQYQJAHWSA-N |
| Formula | C15H24O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 236.35 |
| Rotatable Bonds | 9 |
| TPSA | 37.3 |
| LogP | 4.16 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 236.18 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Biemna ehrenbergi | Desmacellidae | Animalia | 1820598 |
Showing of synonyms
Biemnic acid
- Youssef DTA, Badr JM, et al. (2015). Ehrenasterol and biemnic acid; new bioactive compounds from the Red Sea sponge Biemna ehrenbergi. Phytochemistry Letters,2015,12,296-301. [View]
No compound-protein relationship available.
No scaffolds available.
Antimicrobial
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.61
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.37
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.88
- Plasma Protein Binding
- 48.65
- 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
- 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
- 0.94
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.23
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.87
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.16
- 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
- 4.13
- Rat (Acute)
- 1.73
- Rat (Chronic Oral)
- 1.99
- Fathead Minnow
- 3.98
- 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
- 334.73
- Hydration Free Energy
- -5.48
- Log(D) at pH=7.4
- 1.82
- Log(P)
- 5.29
- Log S
- -3.46
- Log(Vapor Pressure)
- -5.66
- Melting Point
- 18.73
- pKa Acid
- 5.05
- pKa Basic
- 7.88
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9840 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9840 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.9197 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.9197 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.8798 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.8798 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.8015 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.8015 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7759 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7759 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7662 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7662 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7654 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7654 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7641 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7641 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7558 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7558 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7550 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7550 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7458 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7458 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7443 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7443 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7420 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7420 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7416 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7416 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7384 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7384 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7366 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7366 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7340 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7340 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7308 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7308 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 2 | 0.7200 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 2 | 0.7200 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7182 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7182 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7173 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7173 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7166 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7166 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7146 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7146 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7145 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7145 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7106 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7106 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7069 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7069 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7048 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7048 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7045 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7045 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7008 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7008 |