Arborescin
PubChem CID: 11807014
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| Compound Synonyms | Arborescin, 6831-14-7, UNII-N534V4NHPR, N534V4NHPR, ARBORESCIN [MI], (+)-ARBORESCIN, CHEBI:73226, DTXSID60218462, (1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one, 1,10-epoxy-6beta-hydroxy-1beta,5beta,7alpha-guiai-3-en-12-oic acid gamma-lactone, 1.beta.,5.beta.,7.alpha.-Guiai-3-en-12-oic acid, 1,10-epoxy-6.beta.-hydroxy-, .gamma.-lactone, 3H-Oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a,7-trimethyl-, (4aS-(3aS*,4aalpha,6aalpha,7alpha,9abeta,9balpha))-, (3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, (3AR,4AS,6AS,7S,9AS,9BR)-5,6,6A,7,9A,9B-HEXAHYDRO-1,4A,7-TRIMETHYL-3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 1,10-EPOXY-6.BETA.-HYDROXY-1.BETA.,5.BETA.,7.ALPHA.-GUIAI-3-EN-12-OIC ACID .GAMMA.-LACTONE, 3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A,7-TRIMETHYL-, (4AS-(3AS*,4A.ALPHA.,6A.ALPHA.,7.ALPHA.,9A.BETA.,9B.ALPHA.))-, 5-AZULENEACETIC ACID, 8,8A-EPOXY-1,3A.BETA.,4,5.BETA.,6,7,8,8A-OCTAHYDRO-4.BETA.-HYDROXY-.ALPHA.,3,8-TRIMETHYL-, .GAMMA.-LACTONE, (1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo(9.3.0.01,3.06,10)tetradec-12-en-8-one, (3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, (3aR,4aS,6aS,7S,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a,7-trimethyl-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, DTXCID80140953, Q27140382, 1,10-Epoxy-6b-hydroxy-1b,5b,7a-guiai-3-en-12-Oate g-lactone, 1,10-Epoxy-6b-hydroxy-1b,5b,7a-guiai-3-en-12-Oic acid g-lactone, 1,10-Epoxy-6I2-hydroxy-1I2,5I2,7I+--guiai-3-en-12-Oate I3-lactone, 1,10-Epoxy-6I2-hydroxy-1I2,5I2,7I+--guiai-3-en-12-Oic acid I3-lactone, 1,10-Epoxy-6beta-hydroxy-1beta,5beta,7alpha-guiai-3-en-12-Oate gamma-lactone, 1BETA,5BETA,7ALPHA-GUIAI-3-EN-12-OIC ACID, 1,10-EPOXY-6BETA-HYDROXY-, GAMMA-LACTONE, 5-AZULENEACETIC ACID, 8,8A-EPOXY-1,3ABETA,4,5BETA,6,7,8,8A-OCTAHYDRO-4BETA-HYDROXY-ALPHA,3,8-TRIMETHYL-, GAMMA-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC34CCCC4C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@][C@H]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O%11)C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3OC34CCCC4C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3OC34CC=CC4C2O1 |
| Inchi Key | CBRKCJOSZHRKFH-UVGOUCATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | arborescin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O, C[C@]1(C)O[C@]1(C)C |
| Compound Name | Arborescin |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@]4(O3)CC=C([C@@H]4[C@H]2OC1=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Reference:ISBN:9788172360481