Agavoside I
PubChem CID: 3085146
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| Compound Synonyms | Agavoside I, 58572-17-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 639.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CCCC6CC=O)[C@]C6CCC5[C@H]C)[C@@]O5)O)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O))))))))))))O))))))))))))O))O |
| Heavy Atom Count | 115.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| Iupac Name | (6R,7S,9S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-4-hydroxy-6-methyl-3,5-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C74H122O41 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Inchi Key | CBAAURVXZXOKCC-LKICMATPSA-N |
| Rotatable Bond Count | 24.0 |
| Synonyms | agavoside i |
| Functional Groups | CC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)O |
| Compound Name | Agavoside I |
| Exact Mass | 1666.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1666.75 |
| Hydrogen Bond Acceptor Count | 41.0 |
| Molecular Weight | 1667.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 51.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C74H122O41/c1-23(21-99-64-52(92)48(88)44(84)35(17-75)105-64)10-13-74(98)24(2)40-34(115-74)15-32-30-9-8-28-14-29(11-12-72(28,6)31(30)16-39(80)73(32,40)7)104-68-55(95)49(89)59(37(19-77)107-68)110-69-56(96)50(90)60(38(20-78)108-69)111-71-63(114-65-51(91)43(83)33(79)22-100-65)61(45(85)36(18-76)106-71)112-70-62(113-67-54(94)47(87)42(82)26(4)102-67)57(97)58(27(5)103-70)109-66-53(93)46(86)41(81)25(3)101-66/h23-38,40-71,75-79,81-98H,8-22H2,1-7H3/t23-,24+,25-,26-,27-,28+,29+,30?,31?,32?,33-,34?,35-,36-,37-,38-,40?,41-,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56-,57+,58-,59+,60-,61+,62+,63-,64-,65+,66-,67-,68-,69+,70-,71+,72+,73-,74-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O[C@H]8CC[C@]9([C@H](C8)CCC1C9CC(=O)[C@]2(C1CC1C2[C@@H]([C@](O1)(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C)CO)CO)CO)O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172362140