Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 15:17:25 UTC |
---|
Updated at | 2022-09-06 15:17:25 UTC |
---|
NP-MRD ID | NP0233620 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (4ar,8s,8as,9as)-4a,9a-dihydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,8h,9h-naphtho[2,3-b]furan-8-yl acetate |
---|
Description | CHEMBL3581369 belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. (4ar,8s,8as,9as)-4a,9a-dihydroxy-3,5,8a-trimethyl-2,7-dioxo-4h,8h,9h-naphtho[2,3-b]furan-8-yl acetate is found in Teucrium viscidum. Based on a literature review very few articles have been published on CHEMBL3581369. |
---|
Structure | CC(=O)O[C@@H]1C(=O)C=C(C)[C@]2(O)CC3=C(C)C(=O)O[C@@]3(O)C[C@@]12C InChI=1S/C17H20O7/c1-8-5-12(19)13(23-10(3)18)15(4)7-17(22)11(6-16(8,15)21)9(2)14(20)24-17/h5,13,21-22H,6-7H2,1-4H3/t13-,15+,16-,17+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H20O7 |
---|
Average Mass | 336.3400 Da |
---|
Monoisotopic Mass | 336.12090 Da |
---|
IUPAC Name | (4aR,8S,8aS,9aS)-4a,9a-dihydroxy-3,5,8a-trimethyl-2,7-dioxo-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-8-yl acetate |
---|
Traditional Name | (4aR,8S,8aS,9aS)-4a,9a-dihydroxy-3,5,8a-trimethyl-2,7-dioxo-4H,8H,9H-naphtho[2,3-b]furan-8-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@@H]1C(=O)C=C(C)[C@]2(O)CC3=C(C)C(=O)O[C@@]3(O)C[C@@]12C |
---|
InChI Identifier | InChI=1S/C17H20O7/c1-8-5-12(19)13(23-10(3)18)15(4)7-17(22)11(6-16(8,15)21)9(2)14(20)24-17/h5,13,21-22H,6-7H2,1-4H3/t13-,15+,16-,17+/m1/s1 |
---|
InChI Key | YAHAKWGBFGSFCV-XBVQOTNRSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Eudesmanolide
- Sesquiterpenoid
- Naphthofuran
- Cyclohexenone
- Alpha-acyloxy ketone
- 2-furanone
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Dihydrofuran
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Cyclic ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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 | |
---|