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Subereamolline B
- Family: Animalia - Aplysinellidae
- Kingdom: Animalia
-
Class: Alkaloid
- Subclass: Bromotyrosine-Derived Alkaloid
| Canonical Smiles | CCOC(=O)NCCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC |
|---|---|
| InChI | InChI=1S/C18H25Br2N3O6/c1-3-28-17(26)22-8-6-4-5-7-21-16(25)12-10-18(29-23-12)9-11(19)14(27-2)13(20)15(18)24/h9,15,24H,3-8,10H2,1-2H3,(H,21,25)(H,22,26)/t15-,18+/m0/s1 |
| InChIKey | DLIYKUMFXPCPLX-MAUKXSAKSA-N |
| Formula | C18H25Br2N3O6 |
| HBA | 7 |
| HBD | 3 |
| MW | 539.22 |
| Rotatable Bonds | 9 |
| TPSA | 118.48 |
| LogP | 2.44 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.61 |
| Exact Mass | 537.01 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Suberea mollis | Aplysinellidae | Animalia | 1161115 |
Showing of synonyms
Subereamolline B
Subereamollines B
CHEMBL501473
No compound-protein relationship available.
SMILES: O1N=CCC12C=CC=CC2
Level: 0
Mol. Weight: 539.22 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.93
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 55.45
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-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
- 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
- -0.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.04
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.16
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.51
- Micronucleos
- Toxic
- 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
- -11.51
- Rat (Acute)
- 2.81
- Rat (Chronic Oral)
- 1.82
- Fathead Minnow
- 4.34
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 453.15
- Hydration Free Energy
- -7.16
- Log(D) at pH=7.4
- 2.03
- Log(P)
- 2.62
- Log S
- -3.7
- Log(Vapor Pressure)
- -8.78
- Melting Point
- 128.19
- pKa Acid
- 6.32
- pKa Basic
- 6.57
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Shikimate dehydrogenase (NADP(+)) | P56119 | AROE_HELPY | Helicobacter pylori | 3 | 0.9739 |
| Shikimate dehydrogenase (NADP(+)) | P56119 | AROE_HELPY | Helicobacter pylori | 3 | 0.9739 |
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 3 | 0.9442 |
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 3 | 0.9442 |
| Shikimate kinase | P9WPY3 | AROK_MYCTU | Mycobacterium tuberculosis | 3 | 0.8948 |
| Shikimate kinase | P9WPY3 | AROK_MYCTU | Mycobacterium tuberculosis | 3 | 0.8948 |
| Mevalonate kinase | Q4Q6K7 | Q4Q6K7_LEIMA | Leishmania major | 3 | 0.8925 |
| Mevalonate kinase | Q4Q6K7 | Q4Q6K7_LEIMA | Leishmania major | 3 | 0.8925 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8727 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8727 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.8521 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.8521 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | P13702 | MVAA_PSEMV | Pseudomonas mevalonii | 3 | 0.8220 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | P13702 | MVAA_PSEMV | Pseudomonas mevalonii | 3 | 0.8220 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 3 | 0.8104 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 3 | 0.8104 |
| Enterochelin uptake periplasmic binding protein | Q0P8Q4 | Q0P8Q4_CAMJE | Campylobacter jejuni subsp. jejuni serotype O:2 | 3 | 0.8054 |
| Enterochelin uptake periplasmic binding protein | Q0P8Q4 | Q0P8Q4_CAMJE | Campylobacter jejuni subsp. jejuni serotype O:2 | 3 | 0.8054 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7931 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7931 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | P0A715 | KDSA_ECOLI | Escherichia coli | 3 | 0.7766 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | P0A715 | KDSA_ECOLI | Escherichia coli | 3 | 0.7766 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7712 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.7712 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7700 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 3 | 0.7700 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7678 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7678 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7652 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7652 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7597 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7597 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7512 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7512 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7511 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7511 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7508 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7508 |
| Xylose isomerase | P12070 | XYLA_ARTS7 | Arthrobacter sp | 3 | 0.7482 |
| Xylose isomerase | P12070 | XYLA_ARTS7 | Arthrobacter sp | 3 | 0.7482 |
| 14-3-3 protein gamma | P61981 | 1433G_HUMAN | Homo sapiens | 3 | 0.7400 |
| 14-3-3 protein gamma | P61981 | 1433G_HUMAN | Homo sapiens | 3 | 0.7400 |
| 1,4-alpha-glucan branching enzyme GlgB | A7ZSW5 | GLGB_ECO24 | Escherichia coli O139:H28 | 3 | 0.7380 |
| 1,4-alpha-glucan branching enzyme GlgB | A7ZSW5 | GLGB_ECO24 | Escherichia coli O139:H28 | 3 | 0.7380 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7372 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7372 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7342 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7342 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7289 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7289 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7266 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7266 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7255 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7255 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7210 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7210 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7206 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7206 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7196 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7196 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7180 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7180 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7174 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7174 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7152 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7152 |
| Mexicain | P84346 | MEX1_JACME | Jacaratia mexicana | 3 | 0.7142 |
| Mexicain | P84346 | MEX1_JACME | Jacaratia mexicana | 3 | 0.7142 |
| Regulatory protein SdiA | P07026 | SDIA_ECOLI | Escherichia coli | 3 | 0.7139 |
| Regulatory protein SdiA | P07026 | SDIA_ECOLI | Escherichia coli | 3 | 0.7139 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7130 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7130 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7130 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7130 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7127 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7127 |
| nebramycin 5' synthase | Q70IY1 | TOBZ_STRSD | Streptoalloteichus tenebrarius | 3 | 0.7104 |
| nebramycin 5' synthase | Q70IY1 | TOBZ_STRSD | Streptoalloteichus tenebrarius | 3 | 0.7104 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7091 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7091 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7086 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7086 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7079 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7079 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7073 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7073 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 2 | 0.7069 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 2 | 0.7069 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7047 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7047 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7028 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7028 |
| Cytidine deaminase | P19079 | CDD_BACSU | Bacillus subtilis | 3 | 0.7023 |
| Cytidine deaminase | P19079 | CDD_BACSU | Bacillus subtilis | 3 | 0.7023 |