ergosteryl 3-beta-D-glucoside
PubChem CID: 44176397
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| Compound Synonyms | ergosterol glucoside, ergosteryl 3-beta-D-glucoside, 130155-33-8, CHEBI:52973, (2R,3R,4S,5S,6R)-2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (3beta,22E)-ergosta-5,7,22-trien-3-yl beta-D-glucopyranoside, Ergosterol 3-b-D-glucopyranoside, O-glucosyl-ergosterol, CHEMBL1822159, ergosterol 3-O-beta-D-glucoside, DTXSID401209497, HY-N9142, AKOS040761694, CS-0158841, Q27123821, (3I(2),22E)-Ergosta-5,7,22-trien-3-yl I(2)-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC=C[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H54O6 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2=C1 |
| Inchi Key | MKZPNGBJJJZJMI-GBLVNJONSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ergosterol glucoside |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC1=CC=C(C)CC1, CO, CO[C@@H](C)OC |
| Compound Name | ergosteryl 3-beta-D-glucoside |
| Exact Mass | 558.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 558.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all