Primulanin
PubChem CID: 44419565
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| Compound Synonyms | primulanin, 113558-16-0, (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-((2S,3R,4R,5S)-5-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl)oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosane-20-carbaldehyde, (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde, CHEMBL218412, DTXSID901318518 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC(CC3CCC4C(CCC5C4CCC46CCC7(CCCCC74)CCC56)C3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CO[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 63.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OC2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H74O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC(OC3CCC4C(CCC5C4CCC46OCC7(CCCCC74)CCC56)C3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFAKXPCWZPQXLP-KASLOCEDSA-N |
| Fcsp3 | 0.9782608695652174 |
| Logs | -4.343 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.106 |
| Synonyms | primulanin |
| Functional Groups | CC=O, CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Primulanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.213902200000005 |
| Inchi | InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)C=O |
| Nring | 9.0 |
| 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 Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Primula Denticulata (Plant) Rel Props:Reference:ISBN:9788172362461