Calocinin
PubChem CID: 189455
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| Compound Synonyms | 116965-72-1, Calocinin, DTXSID70922220, 14,20-Dihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside, beta-L-lyxo-Hexopyranoside, (3beta,14beta)-14,20-dihydroxypregn-5-en-3-yl 2,6-dideoxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CC[C@H]CC[C@][C@]5C)CCCC6CC=C[C@]6C)CCCC6)O[C@H]C[C@@H]O)[C@@H][C@@H]O6)C))O))))))))))))))))))O)))))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3S,4R,6R)-6-[[(10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O6 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | OONXNTUZEDPBLV-NBEUKELOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | calocinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Calocinin |
| Exact Mass | 464.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O6/c1-15(28)19-9-12-27(31)21-6-5-17-13-18(33-23-14-22(29)24(30)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15?,16-,18?,19+,20?,21?,22+,23-,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C[C@@H](O1)OC2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC=C3C2)O)C(C)O)C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Calophylla (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461