Nocturnoside A
PubChem CID: 195840
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| Compound Synonyms | Nocturnoside A, 137318-80-0, 3-O-(beta-D-Glucopyranosyl(1-3)-beta-D-glucopyranosyl(1-2)-beta-D-glucopyranosyl((3-1)-beta D-xylopyranosyl)(1-4)-beta-D-galactopyranosyl)(25R)-spirost-5-ene-2alpha,3beta-diol, beta-D-Galactopyranoside, (2alpha,3beta,25R)-2-hydroxyspirost-5-en-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-, beta-D-Galactopyranoside, (2 alpha,3beta,25R)-2-hydroxyspirost-5-en-3-yl O-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 445.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCCC3)(C3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC=CCCC[C@]6CC%10O)))C))CC[C@]C6C[C@H][C@@H]5[C@@H]CO5)CC[C@H]CO6))C)))))C))))))C)))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCCCO3)(C3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4S,5'R,7S,8R,9S,13R)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H90O28 |
| Scaffold Graph Node Bond Level | C1=C2CC(C3(OC4CCCCO4)OCC(OC4CCCCO4)C(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | HXWQHQCQOBWGDB-VDYHUCKYSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | nocturnoside a |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@](C)(OC)O[C@@H](C)OC |
| Compound Name | Nocturnoside A |
| Exact Mass | 1210.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.56 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1211.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H90O28/c1-20-7-10-55(75-18-20)21(2)34-29(82-55)12-25-23-6-5-22-11-26(27(61)13-54(22,4)24(23)8-9-53(25,34)3)56(84-52-45(73)41(69)38(66)32(16-59)78-52)48(81-49-42(70)35(63)28(62)19-74-49)47(80-51-44(72)40(68)37(65)31(15-58)77-51)46(33(17-60)83-56)79-50-43(71)39(67)36(64)30(14-57)76-50/h5,20-21,23-52,57-73H,6-19H2,1-4H3/t20-,21+,23?,24?,25?,26?,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+,54+,55?,56+/m1/s1 |
| Smiles | C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC(C(C6)[C@@]7([C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)C)C)OC1 |
| 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 Cestrum Nocturnum (Plant) Rel Props:Reference:ISBN:9788185042145