Cantalasaponin 3
PubChem CID: 175951
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| Compound Synonyms | Cantalasaponin 3, Cantalasaponin-3, 103735-23-5, 5-[4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol, 5-(4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexane-1,2,3,4-tetrol, DTXSID80908570, spirostan-3-yl 2-O-[2-(hexopyranosyloxy)-3,4,5,6-tetrahydroxycyclohexyl]-4-O-pentopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCCC6O))O))O)))))))O))OCCO)CO)CCC6OCOCCO))CCC6O))O))O)))))))O))O |
| Heavy Atom Count | 72.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCC3OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H82O22 |
| Scaffold Graph Node Bond Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCC3OC3CCCCO3)C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYOUZAVGEYRIAZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.079 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.171 |
| Synonyms | cantalasaponin 3 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, COC(C)(C)OC, COC(C)OC |
| Compound Name | Cantalasaponin 3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1034.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1034.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1035.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.659440800000008 |
| Inchi | InChI=1S/C50H82O22/c1-19-7-12-50(65-17-19)20(2)30-27(72-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)66-47-44(40(63)41(29(16-52)68-47)70-45-38(61)31(54)26(53)18-64-45)69-42-36(59)34(57)35(58)37(60)43(42)71-46-39(62)33(56)32(55)28(15-51)67-46/h19-47,51-63H,5-18H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(C9OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| 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 Cantala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all