Dustanin
PubChem CID: 12309402
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| Compound Synonyms | Dustanin, CHEBI:69637, 15alpha,22-dihydroxyhopane, CHEMBL1928585, (15alpha)-hopane-15,22-diol, Q27137978, (3S,3aS,5S,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-5-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | O[C@H]C[C@H][C@H]CC[C@@]5[C@@H][C@]9C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))C))))CO)C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3aS,5S,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | YARKUPNYWCQHFO-ZUXTZSAESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dustanin |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Dustanin |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)21(25)13-17-29(7)22(28)10-11-23-27(5)16-12-19(26(3,4)32)20(27)18-24(31)30(23,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)C)(C)C |
| 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 Nephrolepis Cordifolia (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Nephrolepis Tuberosa (Plant) Rel Props:Reference:ISBN:9770972795006