Agavoside E
PubChem CID: 399373
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| Compound Synonyms | Agavoside E, 58546-19-3, CHEMBL1978518, NSC710090, NSC-710090, NCI60_038760 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 470.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCO[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCCC6O))O))O)))))))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))O))O |
| Heavy Atom Count | 93.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCC(OC8CCCCO8)CO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H100O31 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCC(OC8CCCCO8)CO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Inchi Key | HYUWBRLXQLHDHD-SFECIVCUSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | agavoside e |
| Functional Groups | CC(C)=O, CO, COC(C)OC, CO[C@@](C)(C)OC |
| Compound Name | Agavoside E |
| Exact Mass | 1340.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1340.62 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)85-59)91-56-46(77)41(72)49(24(4)83-56)88-55-45(76)40(71)37(68)23(3)82-55/h21-34,36-59,63-66,68-79H,7-20H2,1-6H3/t21?,22-,23?,24?,25-,26-,27+,28-,29-,30?,31-,32?,33?,34?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60-,61+,62+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C |
| 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