Lablaboside A
PubChem CID: 45360303
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| Compound Synonyms | Lablaboside A |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCOCCC6O))O))C=O)O))))OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C)))))))))CCC6O))O))OCOCC)CCC6O))O))O |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of hyacinth bean seeds (Dolichos lablab). Lablaboside A is found in pulses. |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H86O23 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | VLPIKCMVDFDYQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | Lablaboside A, 3-O-(alpha-L-Rhamnopyranosyl (1-2)-beta-D-galactopyranosyl (1-2)-beta-D-glucopyranosiduronic acid)-28-O-(beta-D-glucopyranosyl) oleanolic acid, 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate, Lablaboside a, lablaboside a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Lablaboside A |
| Kingdom | Organic compounds |
| Exact Mass | 1102.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1102.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1103.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H86O23/c1-22-30(57)33(60)38(65)44(70-22)75-41-35(62)32(59)26(21-56)72-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-45-39(66)34(61)31(58)25(20-55)71-45/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sesbania Sesban (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788190648912