Locin
PubChem CID: 590475
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| Compound Synonyms | LOCIN, .beta.-D-ribo-Hexopyranoside, (3.beta.,12.beta.,14.beta.,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy-, 6-[[12,14-dihydroxy-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, 6-((12,14-dihydroxy-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, 12,14,20-Trihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside #, 102071-99-8, beta-D-ribo-Hexopyranoside, (3beta,12beta,14beta,20R)-12,14,20-trihydroxypregn-5-en-3-yl 2,6-dideoxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CCCCCCC5C)CO)CCC6CC=CC6C)CCCC6)OCCCO)CCO6)C))O))))))))))))))))))O)))))O |
| Heavy Atom Count | 34.0 |
| 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 | 817.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[12,14-dihydroxy-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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O7 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHPOHJMUQUXULM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -3.373 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.974 |
| Synonyms | locin |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC |
| Compound Name | Locin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6614804000000007 |
| Inchi | InChI=1S/C27H44O7/c1-14(28)18-8-10-27(32)19-6-5-16-11-17(34-23-13-21(29)24(31)15(2)33-23)7-9-25(16,3)20(19)12-22(30)26(18,27)4/h5,14-15,17-24,28-32H,6-13H2,1-4H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)O)C)O)C)O)O |
| Nring | 5.0 |
| 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 Corymbia Calophylla (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Periploca Aphylla (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Periploca Calophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Periploca Graeca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Periploca Indica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Reference: