Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 08:12:46 UTC |
---|
Updated at | 2022-09-06 08:12:46 UTC |
---|
NP-MRD ID | NP0228518 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1-(2,3-dihydroxy-6-methylheptan-2-yl)-5,8-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one |
---|
Description | 14-(2,3-Dihydroxy-6-methylheptan-2-yl)-4,8-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),7,11-trien-9-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 1-(2,3-dihydroxy-6-methylheptan-2-yl)-5,8-dihydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one is found in Brainea insignis. 14-(2,3-Dihydroxy-6-methylheptan-2-yl)-4,8-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),7,11-trien-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)CCC(O)C(C)(O)C1CC=C2C3=C(CCC12C)C1(C)CC(O)C(CC1=C(O)C3=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C33H50O11/c1-15(2)6-9-23(36)33(5,42)22-8-7-16-24-17(10-11-31(16,22)3)32(4)13-19(35)20(12-18(32)25(37)27(24)39)43-30-29(41)28(40)26(38)21(14-34)44-30/h7,15,19-23,26,28-30,34-38,40-42H,6,8-14H2,1-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C33H50O11 |
---|
Average Mass | 622.7520 Da |
---|
Monoisotopic Mass | 622.33531 Da |
---|
IUPAC Name | 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,8-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),7,11-trien-9-one |
---|
Traditional Name | 14-(2,3-dihydroxy-6-methylheptan-2-yl)-4,8-dihydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),7,11-trien-9-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CCC(O)C(C)(O)C1CC=C2C3=C(CCC12C)C1(C)CC(O)C(CC1=C(O)C3=O)OC1OC(CO)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C33H50O11/c1-15(2)6-9-23(36)33(5,42)22-8-7-16-24-17(10-11-31(16,22)3)32(4)13-19(35)20(12-18(32)25(37)27(24)39)43-30-29(41)28(40)26(38)21(14-34)44-30/h7,15,19-23,26,28-30,34-38,40-42H,6,8-14H2,1-5H3 |
---|
InChI Key | UVTRNQDEASOAEI-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroidal glycosides |
---|
Alternative Parents | |
---|
Substituents | - Diterpene glycoside
- Cholestane-skeleton
- Steroidal glycoside
- Tetrahydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- 20-hydroxysteroid
- Diterpenoid
- Hydroxysteroid
- 6-hydroxysteroid
- Oxosteroid
- 2-hydroxysteroid
- 7-oxosteroid
- Delta-5-steroid
- Terpene glycoside
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Monosaccharide
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Acetal
- Oxacycle
- Enol
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|