Woodrosin II
PubChem CID: 3081906
Connections displayed (default: 10).
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| Compound Synonyms | Woodrosin II, 156057-52-2, [6-[[4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37-(2-methylbutanoyloxy)-38-(2-methylpropanoyloxy)-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate, Jalapinolic acid 11-O-D-glucopyranosyl-1-6-O-(3-isobutyryl-4-O-2-methylbutyryl)glucopyranosyl-1-3-O-((2,4-di-O-2-methylbutyryl)rhamnopyranosyl-1-2)-O-glucopyranosyl-1-2-glucopyranoside intramolecular 1,2'''''-ester, Hexadecanoic acid, 11-((O-6-deoxy-2,4-bis-O-((S)-2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-(O-beta-D-glucopyranosyl-(1-6)-4-O-((S)-2-methyl-1-oxobutyl)-3-O-(2-methyl-1-oxopropyl)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl)oxy)-, intramol. 1-2''''-ester, (S)-, (6-((4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37-(2-methylbutanoyloxy)-38-(2-methylpropanoyloxy)-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo(34.3.1.13,7.09,14.028,33)hentetracontan-41-yl)oxy)-4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)oxan-3-yl) 2-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 426.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4C1)C3)C2CC1CCCCC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCOCCOCOCCCOCCO%27)OCCO))CC6O))O)))))))OCCO))C6O)))))OCOCC)CCC6OC=O)CCC))C)))))O))OC=O)CCC))C))))))))))))CO)CC6OC=O)CCC))C)))))OC=O)CC)C)))))))))))OCCC6O))O))CO |
| Heavy Atom Count | 95.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37-(2-methylbutanoyloxy)-38-(2-methylpropanoyloxy)-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbutanoyloxy)oxan-3-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C65H110O30 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 |
| Inchi Key | CYPSJGBZJZVRGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 24.0 |
| Synonyms | woodrosin 2, woodrosin ii |
| Esol Class | Insoluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC |
| Compound Name | Woodrosin II |
| Exact Mass | 1370.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1370.71 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1371.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C65H110O30/c1-11-15-21-24-36-25-22-19-17-16-18-20-23-26-41(69)88-53-45(73)42(70)37(27-66)84-62(53)81-30-40-50(90-59(79)33(8)13-3)52(91-57(77)31(5)6)48(76)61(87-40)93-51-44(72)39(29-68)86-65(94-54-46(74)43(71)38(28-67)85-64(54)83-36)56(51)95-63-55(92-60(80)34(9)14-4)47(75)49(35(10)82-63)89-58(78)32(7)12-2/h31-40,42-56,61-68,70-76H,11-30H2,1-10H3 |
| Smiles | CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC4C(C(OC(C4OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)OC(=O)C(C)CC)OC6C(C(C(OC6O1)CO)O)O)CO)O)O)OC(=O)C(C)C)OC(=O)C(C)CC)CO)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Merremia Tuberosa (Plant) Rel Props:Reference:ISBN:9788185042145