Sphinxolide B
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Identification
- Generic Name
- Sphinxolide B
- DrugBank Accession Number
- DB04783
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 960.2403
Monoisotopic: 959.597006433 - Chemical Formula
- C53H85NO14
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActin, alpha skeletal muscle Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Terpene lactones
- Direct Parent
- Diterpene lactones
- Alternative Parents
- Diterpenoids / Macrolides and analogues / Dihydropyranones / Dicarboxylic acids and derivatives / Tertiary carboxylic acid amides / Enoate esters / Secondary alcohols / Lactones / Ketones / Oxacyclic compounds show 5 more
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Dicarboxylic acid or derivatives / Dihydropyranone show 19 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MINVLQAHLUCDIO-GLLDUQGXSA-N
- InChI
- InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17-/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
- IUPAC Name
- N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,5Z,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
- SMILES
- CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)/C[C@H](CC2=CC(=O)O[C@H]([C@H]2O)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@@H](O)C[C@@H](OC)\C=C\[C@@H]1C)OC)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937020
- PubChem Substance
- 46505903
- ChemSpider
- 26330329
- ChEMBL
- CHEMBL1615234
- ZINC
- ZINC000263614119
- PDBe Ligand
- SPX
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00146 mg/mL ALOGPS logP 5.31 ALOGPS logP 5.98 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 13.49 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 185.82 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 267.58 m3·mol-1 Chemaxon Polarizability 107.47 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8017 Blood Brain Barrier - 0.7797 Caco-2 permeable - 0.6072 P-glycoprotein substrate Substrate 0.5798 P-glycoprotein inhibitor I Inhibitor 0.6995 P-glycoprotein inhibitor II Inhibitor 0.7739 Renal organic cation transporter Non-inhibitor 0.8871 CYP450 2C9 substrate Non-substrate 0.8858 CYP450 2D6 substrate Non-substrate 0.8701 CYP450 3A4 substrate Substrate 0.6432 CYP450 1A2 substrate Non-inhibitor 0.8209 CYP450 2C9 inhibitor Non-inhibitor 0.845 CYP450 2D6 inhibitor Non-inhibitor 0.9096 CYP450 2C19 inhibitor Non-inhibitor 0.8477 CYP450 3A4 inhibitor Non-inhibitor 0.735 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9642 Ames test Non AMES toxic 0.6543 Carcinogenicity Non-carcinogens 0.9418 Biodegradation Not ready biodegradable 0.7407 Rat acute toxicity 2.5750 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9281 hERG inhibition (predictor II) Non-inhibitor 0.9112
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 298.8089 predictedDeepCCS 1.0 (2019) [M+H]+ 300.53262 predictedDeepCCS 1.0 (2019) [M+Na]+ 306.76147 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActin, alpha skeletal muscle
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
- Gene Name
- ACTA1
- Uniprot ID
- P68133
- Uniprot Name
- Actin, alpha skeletal muscle
- Molecular Weight
- 42050.67 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52