Marsdenoside A
PubChem CID: 11228220
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| Compound Synonyms | Marsdenoside A, 858360-56-2, [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate, ((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-((2R,4R,5R,6R)-5-((2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-7,11-dimethyl-8-((E)-2-methylbut-2-enoyl)oxy-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-9-yl) 2-methylbutanoate, HY-N12430, DA-55238, CS-0906578, G89172 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)CCC))C))))[C@@H]OC=O)/C=C/C))/C))))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H70O14 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZEWOQQBEXNIGQ-OOZKSINOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -5.162 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.781 |
| Synonyms | marsdenoside a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC |
| Compound Name | Marsdenoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 834.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 835.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.909354200000002 |
| Inchi | InChI=1S/C45H70O14/c1-12-22(3)39(49)56-36-37-42(8)17-15-28(55-31-21-30(51-10)34(26(7)53-31)57-41-33(48)35(52-11)32(47)25(6)54-41)20-27(42)14-18-44(37)45(59-44)19-16-29(24(5)46)43(45,9)38(36)58-40(50)23(4)13-2/h13,22,25-38,41,47-48H,12,14-21H2,1-11H3/b23-13+/t22?,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,41+,42+,43+,44+,45-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all