3-O-(beta-D-glucopyranosyl-(1-4)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol
PubChem CID: 70699388
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| Compound Synonyms | 3-O-(Glcb1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol, 3-O-(beta-D-glucopyranosyl-(1-4)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol, LMST01070014 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCC1CCCCC1)CCCC1CC2CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C2C1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | CO[C@@]O[C@H]C[C@@H][C@][C@H]5CC)))C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H][C@@H]C6O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))O[C@H]C[C@@H]O)[C@@H]CO6)CO)))O)))))))O))))))))))))))))))))))CC[C@H]CO[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))))C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCOC1CC2CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C2C1)CCOC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3S,5R)-2-[(2R,4S,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-2-methoxy-5-methyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H90O22 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3CC(OCCCCCOC4CCCCO4)CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFYYMSQQUPRMFY-IZUUDHNCSA-N |
| Fcsp3 | 0.9622641509433962 |
| Logs | -3.404 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.268 |
| Synonyms | methyl protogracillin |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | 3-O-(beta-D-glucopyranosyl-(1-4)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.59 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1079.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.907542200000002 |
| Inchi | InChI=1S/C53H90O22/c1-8-29-33(75-53(6,66-7)16-11-24(2)23-67-48-44(64)43(63)40(60)35(21-55)71-48)18-31-28-10-9-26-17-27(12-14-51(26,4)30(28)13-15-52(29,31)5)69-50-47(74-49-45(65)42(62)38(58)25(3)68-49)46(41(61)36(22-56)72-50)73-37-19-32(57)39(59)34(20-54)70-37/h9,24-25,27-50,54-65H,8,10-23H2,1-7H3/t24-,25?,27+,28-,29+,30+,31+,32-,33+,34?,35?,36?,37+,38+,39+,40-,41-,42?,43+,44?,45+,46+,47?,48-,49+,50-,51+,52-,53+/m1/s1 |
| Smiles | CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O[C@H]6C[C@H]([C@@H](C(O6)CO)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)O[C@@](C)(CC[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC |
| Nring | 8.0 |
| 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 Cheilocostus Speciosus (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all