Agavasaponin H
PubChem CID: 3041805
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| Compound Synonyms | Agavasaponin H, Agavoside H, 58546-21-7, Furostan-12-one, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-26-(beta-D-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 580.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCC(CC7CCCCC7)C6)CC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCC)CCC6O))OCOCC)CCC6O))O))O)))))))O)))))))OCOCCCC6O))O))O)))))))O))))))))))))O))O |
| Heavy Atom Count | 105.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2850.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-[5-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(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-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H112O37 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CC(OC7CCCCO7)CCO6)CO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUFUBRZQDOOECH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9852941176470588 |
| Logs | 0.404 |
| Rotatable Bond Count | 22.0 |
| Logd | -1.643 |
| Synonyms | agavasaponin h, agavoside h |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Agavasaponin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1520.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1520.69 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1521.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.1851634000000084 |
| Inchi | InChI=1S/C68H112O37/c1-22(20-91-59-49(85)45(81)42(78)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-62-51(87)46(82)54(35(18-71)98-62)100-63-52(88)47(83)55(36(19-72)99-63)101-65-58(57(43(79)34(17-70)97-65)103-60-48(84)41(77)31(73)21-92-60)104-64-53(89)56(40(76)25(4)94-64)102-61-50(86)44(80)39(75)24(3)93-61/h22-36,38-65,69-73,75-90H,7-21H2,1-6H3 |
| Smiles | CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Nring | 12.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172362140