Desacetyloleandrin
PubChem CID: 76962086
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| Compound Synonyms | Desacetyloleandrin, Deacetyloleandrin, 16-Deacetyloleandrin, Deacetyl oleandrin, 36190-93-9, 16-Desacetyloleandrin, UNII-EBI62AI90G, EBI62AI90G, Oleandrin, deacetyl-, Oleandrin, 16-deacetyl-, DESACETYLOLEANDRIN [MI], CHEMBL4292704, 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyl)oxy)-14,16-dihydroxy-, (3-beta,5-beta,16-beta)-, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-3-O-METHYL-L-ARABINO-HEXOPYRANOSYL)OXY)-14,16-DIHYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-, 3-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-((2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, Oleandrin, deacetyl-(7CI), Oleandrin, 16-deacetyl-(6CI), DTXSID501316360, BDBM50465463, AKOS040749890, Q27277091, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-3-O-METHYL-L-ARABINO-HEXOPYRANOSYL)OXY)-14,16-DIHYDROXY-, (3BETA,5BETA,16BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C))))))O[C@H][C@@H]6O))C |
| 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 | 968.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | Q01705 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROKXRURUBUVHBD-QSHOECCGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -4.384 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.47 |
| Synonyms | deacetyl oleandrin, deacetyloleandrin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, C[C@H](OC)OC |
| Compound Name | Desacetyloleandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| 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 | -3.2627780000000026 |
| Inchi | InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20-,21+,22-,23-,25-,26-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O |
| Nring | 6.0 |
| 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 Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all