Dammaran-3,6,12,20,25-pentol-6-O-rhamnopyranosyl-(1-2)-O-glucopyranoside
PubChem CID: 129010973
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| Compound Synonyms | 20-Dprg, Dammaran-3,6,12,20,25-pentol-6-O-rhamnopyranosyl-(1-2)-O-glucopyranoside, 20 (R)-Dammaran-3beta,6alpha,12beta,20,25-pentol-6-O-alpha-L-rhamnopyranosyl-(1-2)-O-beta-D-glucopyranoside, 80952-74-5, beta-D-Glucopyranoside, (3beta,6alpha,12beta,20R)-3,12,20,25-tetrahydroxydammaran-6-yl 2-O-(6-deoxy-alpha-L-mennopyranosyl)-, 20 (R)-dammaran-3 beta,6 alpha,12 beta,20,25-pentol-6-O-alpha-L-rhamnopyranosyl-(1-2)-O-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CC3C4CCCC4CCC3C3CCCCC23)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CC[C@@H]5[C@@]CCCCO)C)C)))))O)C)))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H74O14 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CC3C4CCCC4CCC3C3CCCCC23)OC1 |
| Inchi Key | XDQQABSJWYGGCC-PXQVKCIKSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | 20( r)-dammaran-3β,6α,12β,20,25-pentol and its 6-o-α-l-rhamnopyranosyl(1→2)-o-β-d-glucopyranoside |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Dammaran-3,6,12,20,25-pentol-6-O-rhamnopyranosyl-(1-2)-O-glucopyranoside |
| Exact Mass | 802.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.508 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 803.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H74O14/c1-20-28(46)30(48)32(50)35(53-20)56-33-31(49)29(47)24(19-43)55-36(33)54-23-18-41(8)25(39(6)15-12-26(45)38(4,5)34(23)39)17-22(44)27-21(11-16-40(27,41)7)42(9,52)14-10-13-37(2,3)51/h20-36,43-52H,10-19H2,1-9H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@](C)(CCCC(C)(C)O)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)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 Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788172362461