Strospeside
PubChem CID: 21636336
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| Compound Synonyms | Strospeside, Gitoxigenin 3-O-monodigitaloside, P5SQ9U79A5, UNII-P5SQ9U79A5, Gitoxigenin 3-o-beta-D-digitaloside, gitoxigenin 3-O-beta-D-digitalopyranoside, 595-21-1, 109279-30-3, Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-, Strospesid, (3beta,5beta,16beta)-3-((6-Deoxy-3-O-methyl-beta-D-galactopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide, 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-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, 3beta-(6-deoxy-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide, Strospesid [German], Gitoxogenin-D-digitalosid, Desgluco-digitalinum verum, Gitoxogenin-D-digitalosid [German], Desgluco-digitalinum verum [German], EINECS 209-859-8, CHEBI:70992, GITOXIGENIN 3-O-.BETA.-D-DIGITALOSIDE, Q27139236, (3.BETA.,5.BETA.,16.BETA.)-3-((6-DEOXY-3-O-METHYL-.BETA.-D-GALACTOPYRANOSYL)OXY)-14,16-DIHYDROXYCARD-20(22)-ENOLIDE, (3beta,5beta,16beta)-3-((6-Deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide, 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-14,16-dihydroxy-, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-3-O-METHYL-D-GALACTOPYRANOSYL)OXY)-14,16-DIHYDROXY-, (3.BETA.,5.BETA.,16.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@@H][C@@H]O)[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 | 39.0 |
| 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 | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-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 | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPFNIKYEDJFRAT-RVPZLBNISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.965 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.131 |
| Synonyms | strospeside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC |
| Compound Name | Strospeside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.744571800000003 |
| Inchi | InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/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]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O |
| Nring | 6.0 |
| 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 Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adenium Obesum (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aria Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Atropa Belladona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cordyline Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Reference:ISBN:9788185042053 - 14. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
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FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
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FOUND_INto/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Strychnos Splendens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
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