Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 18:18:16 UTC |
---|
Updated at | 2022-04-28 18:18:16 UTC |
---|
NP-MRD ID | NP0073048 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-Marstomentoside Q |
---|
Description | (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate 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. (+)-Marstomentoside Q is found in Marsdenia tomentosa. Based on a literature review very few articles have been published on (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate. |
---|
Structure | CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 InChI=1S/C71H108O27/c1-35-61(44(81-9)28-53(86-35)91-43-22-23-67(7)42(27-43)21-24-70(79)50(67)33-51(93-52(74)20-19-41-17-15-14-16-18-41)68(8)69(78,40(6)73)25-26-71(68,70)80)94-54-29-45(82-10)62(36(2)87-54)95-55-30-46(83-11)63(37(3)88-55)96-56-31-47(84-12)64(38(4)89-56)97-57-32-48(85-13)65(39(5)90-57)98-66-60(77)59(76)58(75)49(34-72)92-66/h14-21,35-39,43-51,53-66,72,75-80H,22-34H2,1-13H3/b20-19+/t35-,36-,37-,38-,39-,43+,44+,45+,46-,47+,48+,49-,50-,51-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71-/m1/s1 |
---|
Synonyms | Value | Source |
---|
(1R,2R,5S,10S,11R,14S,15S,16R)-14-Acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoic acid | Generator |
|
---|
Chemical Formula | C71H108O27 |
---|
Average Mass | 1393.6180 Da |
---|
Monoisotopic Mass | 1392.70780 Da |
---|
IUPAC Name | (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate |
---|
Traditional Name | (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-16-yl (2E)-3-phenylprop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)C(C)=O)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 |
---|
InChI Identifier | InChI=1S/C71H108O27/c1-35-61(44(81-9)28-53(86-35)91-43-22-23-67(7)42(27-43)21-24-70(79)50(67)33-51(93-52(74)20-19-41-17-15-14-16-18-41)68(8)69(78,40(6)73)25-26-71(68,70)80)94-54-29-45(82-10)62(36(2)87-54)95-55-30-46(83-11)63(37(3)88-55)96-56-31-47(84-12)64(38(4)89-56)97-57-32-48(85-13)65(39(5)90-57)98-66-60(77)59(76)58(75)49(34-72)92-66/h14-21,35-39,43-51,53-66,72,75-80H,22-34H2,1-13H3/b20-19+/t35-,36-,37-,38-,39-,43+,44+,45+,46-,47+,48+,49-,50-,51-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71-/m1/s1 |
---|
InChI Key | AJMOVVBHLODKHK-FHQQFXLSSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | - Steroidal glycoside
- Oligosaccharide
- Pregnane-skeleton
- Steroid ester
- 20-oxosteroid
- 17-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- 14-hydroxysteroid
- Delta-5-steroid
- Cinnamic acid ester
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Styrene
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Cyclic alcohol
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|