Corchorusin D
PubChem CID: 130973
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| Compound Synonyms | Corchorusin D, 108886-04-0, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Galactopyranoside, (3beta,16beta)-13,28-epoxy-16-hydroxyolean-11-en-3-yl 2-O-beta-D-glucopyranosyl-, (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5R,6R)-4,5-dihydroxy-2-(((2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID40910896, 16-Hydroxy-13,28-epoxyolean-11-en-3-yl 2-O-hexopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC[C@]CC6C)C))CC[C@@]C6C=CC[C@@]6C)C[C@H]C[C@@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(2R,4S,5R,13S,18S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O13 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12 |
| Inchi Key | WWABOEGJVNVCGA-BNQVJPHMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | corchorusin d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Corchorusin D |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H68O13/c1-36(2)14-15-41-20-51-42(25(41)16-36)13-9-24-38(5)11-10-27(37(3,4)23(38)8-12-39(24,6)40(42,7)17-26(41)45)54-35-33(31(49)29(47)22(19-44)53-35)55-34-32(50)30(48)28(46)21(18-43)52-34/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25+,26-,27?,28-,29+,30+,31+,32-,33-,34+,35+,38+,39-,40+,41?,42?/m1/s1 |
| Smiles | C[C@]12CCC(C(C1CC[C@@]3(C2C=CC45[C@]3(C[C@H](C6([C@@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Aestuans (Plant) Rel Props:Reference:ISBN:9788185042138