Cryptosin
PubChem CID: 21126533
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| Compound Synonyms | Cryptosin, 111420-57-6, (1R,3S,5S,7S,10S,11S,12R,14R,15R,18R)-7-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,18-dihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one, Card-20(22)-enolide, 3-((2-deoxy-beta-D-arabino-hexopyranosyl)oxy)-7,8-epoxy-11,14-dihydroxy-12-oxo-, (3beta,5beta,7beta,11beta)-, (1R,3S,5S,7S,10S,11S,12R,14R,15R,18R)-7-((2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-12,18-dihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-13-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6[C@@H]O)C=O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))C[C@H][C@@H]6O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,3S,5S,7S,10S,11S,12R,14R,15R,18R)-7-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,18-dihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2C(=O)CC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 |
| Inchi Key | NRBYBABUHKEQNM-QCJAYSJESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cryptosin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CO, C[C@@H]1O[C@@]1(C)C, C[C@H](OC)OC |
| Compound Name | Cryptosin |
| Exact Mass | 564.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H40O11/c1-26-5-3-15(38-21-10-17(31)22(33)18(11-30)39-21)8-14(26)9-19-29(40-19)24(26)23(34)25(35)27(2)16(4-6-28(27,29)36)13-7-20(32)37-12-13/h7,14-19,21-24,30-31,33-34,36H,3-6,8-12H2,1-2H3/t14-,15-,16+,17+,18+,19-,21+,22-,23+,24+,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1C[C@H]3[C@@]4([C@@H]2[C@H](C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O3)O[C@H]7C[C@H]([C@@H]([C@H](O7)CO)O)O |
| 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 Cryptolepis Dubia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362133; ISBN:9788185042138