Songarosaponin A
PubChem CID: 197452
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| Compound Synonyms | Songarosaponin A, 141565-05-1, 2-[6-[2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, 3-O-((alpha-L-Rhamnopyranosyl(1-4)-beta-D-glucopyranosyl(1-3))-(beta-D-glucopyranosyl(1-2))-beta-D-fucopyranosyl)-olea-11,13-diene-3,23,28-triol, 2-(6-(2-((4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-4-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol, DTXSID70931130, 23,28-Dihydroxyoleana-11,13(18)-dien-3-yl 6-deoxyhexopyranosyl-(1->4)hexopyranosyl-(1->3)-[hexopyranosyl-(1->2)]-6-deoxyhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCOCCC6OCOCCO))CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))C)))OCCCCCC6C)CO)))CCCC6C=CC=CCCC)C)CCC6CCC%14%10C))))CO))))))))))))C)))))C)))))))))CCC6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-[2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H88O21 |
| Scaffold Graph Node Bond Level | C1=CC2C3CCC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CC3CCC2C2CCC3CCCCC3=C12 |
| Inchi Key | QUZUQSXPOSEUDF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | songarosaponin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=C(C)C, CO, COC(C)OC |
| Compound Name | Songarosaponin A |
| Exact Mass | 1072.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.58 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1073.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H88O21/c1-24-33(59)36(62)39(65)45(68-24)73-42-29(21-56)71-47(41(67)38(42)64)74-43-34(60)25(2)69-48(44(43)75-46-40(66)37(63)35(61)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,28-48,55-67H,11-23H2,1-8H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC8=C9CC(CCC9(CCC87C)CO)(C)C)C)C)C)O)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 2. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 3. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305