Rhodexin A
PubChem CID: 441868
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| Compound Synonyms | Rhodexin A, 545-49-3, Sarmentogenin-L-rhamnosid, Sarmentogenin 3-O-alpha-L-rhamnoside, Sarmentogenin-L-rhamnosid [German], 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside), Sarmentogenin, 3-(6-deoxy-.alpha.-L-mannopyranoside), 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11-alpha,14-dihydroxy-, 4-((3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy]-11,14-dihydroxy-, (3beta,5beta,11alpha)-, 3-((3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, DTXSID301318334, LMST01120010, AKOS040753755, NS00093822, C08877 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)[C@H]CC[C@][C@]5C)C[C@@H]O)[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Nih Violation | False |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Is Pains | False |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | HFMLTKBZNAPPNY-CEKKCSHUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | rhodexin a, rhodoexin a |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, CO[C@@H](C)OC |
| Compound Name | Rhodexin A |
| Exact Mass | 536.299 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 536.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)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 Convallaria Majalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5531262