Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:25:52 UTC |
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Updated at | 2021-06-22 17:25:52 UTC |
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NP-MRD ID | NP0043853 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Capillosanane H |
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Description | CHEMBL2419338 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Capillosanane H is found in Sinularia capillosa. It was first documented in 2013 (PMID: 23964704). Based on a literature review very few articles have been published on CHEMBL2419338 (PMID: 34154041) (PMID: 34154040) (PMID: 34154039) (PMID: 34154038) (PMID: 34154037) (PMID: 34154036). |
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Structure | C[C@@H]1CC[C@H](O)\C(C)=C/C2=CC(C)(C)C[C@]12OO InChI=1S/C15H24O3/c1-10-7-12-8-14(3,4)9-15(12,18-17)11(2)5-6-13(10)16/h7-8,11,13,16-17H,5-6,9H2,1-4H3/b10-7-/t11-,13+,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O3 |
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Average Mass | 252.3540 Da |
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Monoisotopic Mass | 252.17254 Da |
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IUPAC Name | (6S,9R,9aS)-9a-hydroperoxy-2,2,5,9-tetramethyl-1H,2H,6H,7H,8H,9H,9aH-cyclopenta[8]annulen-6-ol |
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Traditional Name | (6S,9R,9aS)-9a-hydroperoxy-2,2,5,9-tetramethyl-1H,6H,7H,8H,9H-cyclopenta[8]annulen-6-ol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@H](O)\C(C)=C/C2=CC(C)(C)C[C@]12OO |
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InChI Identifier | InChI=1S/C15H24O3/c1-10-7-12-8-14(3,4)9-15(12,18-17)11(2)5-6-13(10)16/h7-8,11,13,16-17H,5-6,9H2,1-4H3/b10-7-/t11-,13+,15+/m1/s1 |
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InChI Key | JXXGQPLNOPZHMH-GUSBQHCYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 50 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, dmso, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Secondary alcohol
- Hydroperoxide
- Alkyl hydroperoxide
- Peroxol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Chen D, Chen W, Liu D, van Ofwegen L, Proksch P, Lin W: Asteriscane-type sesquiterpenoids from the soft coral Sinularia capillosa. J Nat Prod. 2013 Sep 27;76(9):1753-63. doi: 10.1021/np400480p. Epub 2013 Aug 21. [PubMed:23964704 ]
- Rustagi T, Badve S: Letter to the Editor: The Effect of Head Loading on Cervical Spine in Manual Laborers. Asian Spine J. 2021 Jun;15(3):412-413. doi: 10.31616/asj.2021.0149. Epub 2021 Jun 17. [PubMed:34154041 ]
- Sethy SS, Ahuja K, Ifthekar S, Sarkar B, Kandwal P: Response to: Letter to the Editor, Is Anterior-Only Fixation Adequate for Three-Column Injuries of the Cervical Spine? Asian Spine J. 2021 Jun;15(3):410-411. doi: 10.31616/asj.2021.0108.r2. Epub 2021 Jun 17. [PubMed:34154040 ]
- Viswanathan VK, Subramanian S: Letter to the Editor: Is Anterior-Only Fixation Adequate for Three-Column Injuries of the Cervical Spine? Asian Spine J. 2021 Jun;15(3):408-409. doi: 10.31616/asj.2021.0108.r1. Epub 2021 Jun 17. [PubMed:34154039 ]
- Woller J, Tackett S, Apfel A, Record J, Cayea D, Walker S, Pahwa A: Feasibility of clinical performance assessment of medical students on a virtual sub-internship in the United States. J Educ Eval Health Prof. 2021;18:12. doi: 10.3352/jeehp.2021.18.12. Epub 2021 Jun 22. [PubMed:34154038 ]
- Tamaki N, Kurosaki M, Takahashi Y, Itakura Y, Inada K, Kirino S, Yamashita K, Sekiguchi S, Hayakawa Y, Osawa L, Higuchi M, Takaura K, Maeyashiki C, Kaneko S, Yasui Y, Tsuchiya K, Nakanishi H, Itakura J, Izumi N: Liver fibrosis and fatty liver as independent risk factors for cardiovascular disease. J Gastroenterol Hepatol. 2021 Jun 21. doi: 10.1111/jgh.15589. [PubMed:34154037 ]
- Kim ST, Tran Z, Xia Y, Hadaya J, Williamson CG, Gandjian M, Choi CW, Benharash P: The 2018 adult heart allocation policy change benefits low-volume transplant centers. Clin Transplant. 2021 Jun 21. doi: 10.1111/ctr.14389. [PubMed:34154036 ]
- Catapan SC, Nair U, Gray L, Cristina Marino Calvo M, Bird D, Janda M, Fatehi F, Menon A, Russell A: Same goals, different challenges: A systematic review of perspectives of people with diabetes and healthcare professionals on Type 2 diabetes care. Diabet Med. 2021 Sep;38(9):e14625. doi: 10.1111/dme.14625. Epub 2021 Jul 11. [PubMed:34154035 ]
- Madsen LW, Christensen PB, Fahnoe U, Pedersen MS, Bukh J, Ovrehus A: Inferior cure rate in pilot study of 4-week glecaprevir/pibrentasvir treatment with or without ribavirin of chronic hepatitis C. Liver Int. 2021 Jun 21. doi: 10.1111/liv.14991. [PubMed:34154034 ]
- Miyamoto H: Intraoperative pathology consultation during urological surgery: Impact on final margin status and pitfalls of frozen section diagnosis. Pathol Int. 2021 Sep;71(9):567-580. doi: 10.1111/pin.13132. Epub 2021 Jun 21. [PubMed:34154033 ]
- Ichimata S, Hata Y, Nishida N: Effects of sporadic transthyretin amyloidosis frequently on the gallbladder and the correlation between amyloid deposition in the gallbladder and heart: A forensic autopsy-based histopathological evaluation. Pathol Int. 2021 Aug;71(8):530-537. doi: 10.1111/pin.13127. Epub 2021 Jun 21. [PubMed:34154032 ]
- Heinla K, Vasar E, Sedman T, Volke V: A GLP-1 Receptor Agonist Inhibits Aldosterone Release in Healthy Volunteers. Horm Metab Res. 2021 Jun;53(6):402-407. doi: 10.1055/a-1498-7098. Epub 2021 Jun 21. [PubMed:34154031 ]
- Liu J, Yin S, Luo Y, Bai X, Chen S, Yang H, Zhu H, Pan H, Ma H: Treatment of Short Stature with Aromatase Inhibitors: A Systematic Review and Meta-Analysis. Horm Metab Res. 2021 Jun;53(6):391-401. doi: 10.1055/a-1492-2841. Epub 2021 Jun 21. [PubMed:34154030 ]
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