| Record Information |
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| Version | 2.0 |
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| Created at | 2024-05-28 17:06:07 UTC |
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| Updated at | 2024-11-01 01:36:06 UTC |
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| NP-MRD ID | NP0333309 |
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| Natural Product DOI | https://doi.org/10.57994/2668 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | kebanmycin C |
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| Description | Kebanmycin C belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on kebanmycin C. |
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| Structure | CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O[C@H]1CC(O)[C@H](O)[C@@H](C)O1)=C3O InChI=1S/C34H34O14/c1-4-5-13-8-12-9-14-20(28(39)19(12)34(43)46-13)22-23(31(42)26(14)37)32(44-3)33-24(30(22)41)29(40)21-16(48-33)6-7-17(27(21)38)47-18-10-15(35)25(36)11(2)45-18/h6-7,9,11,13,15,18,25-26,31,35-39,41-42H,4-5,8,10H2,1-3H3/t11-,13-,15?,18+,25-,26+,31+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C34H34O14 |
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| Average Mass | 666.6320 Da |
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| Monoisotopic Mass | 666.19486 Da |
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| IUPAC Name | (3R,6S,7S)-12-{[(2S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,7,13,15,16-pentahydroxy-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione |
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| Traditional Name | (3R,6S,7S)-12-{[(2S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,7,13,15,16-pentahydroxy-8-methoxy-3-propyl-3,4,6,7-tetrahydro-2,9-dioxahexaphene-1,14-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CCC[C@@H]1CC2=C(C(=O)O1)C(O)=C1C(=C2)[C@H](O)[C@@H](O)C2=C1C(O)=C1C(=O)C3=C(OC1=C2OC)C=CC(O[C@H]1CC(O)[C@H](O)[C@@H](C)O1)=C3O |
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| InChI Identifier | InChI=1S/C34H34O14/c1-4-5-13-8-12-9-14-20(28(39)19(12)34(43)46-13)22-23(31(42)26(14)37)32(44-3)33-24(30(22)41)29(40)21-16(48-33)6-7-17(27(21)38)47-18-10-15(35)25(36)11(2)45-18/h6-7,9,11,13,15,18,25-26,31,35-39,41-42H,4-5,8,10H2,1-3H3/t11-,13-,15?,18+,25-,26+,31+/m1/s1 |
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| InChI Key | NYZAOHCLSQGQLH-VCIVKJPESA-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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| HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum | | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhang@scsio.ac.cn | South China Sea Institute of Oceanology, CAS | Wenjun Zhang | 2024-05-28 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Streptomyces SCSIO 40068 | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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| Direct Parent | Diterpene lactones |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Diterpene lactone
- Xanthone
- Naphthopyranone
- Xanthene
- Phenanthrene
- Naphthopyran
- Dibenzopyran
- Fatty alcohol ester
- Chromone
- 2-benzopyran
- 1-benzopyran
- Naphthalene
- Isochromane
- Benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Fatty acid ester
- Dihydropyranone
- Alkyl aryl ether
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Beta-hydroxy ketone
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enone
- Acryloyl-group
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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