Acutoside D
PubChem CID: 4353789
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| Compound Synonyms | Acutoside D, DTXSID601098408, 135575-16-5, Olean-12-en-28-oic acid, 3-[(2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-, O-I(2)-D-xylopyranosyl-(1a3)-O-I(2)-D-xylopyranosyl-(1a4)-O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-I+/--L-arabinopyranosyl ester, (3I(2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 452.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))O))OCOCCCC6O))OCOCCCC6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O |
| Heavy Atom Count | 92.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Chinese okra (Luffa acutangula). Acutoside D is found in green vegetables. |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2580.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| 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 | C63H102O29 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | GGJRZIMZYBAXEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Synonyms | Acutoside D, 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, acutoside d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Acutoside D |
| Kingdom | Organic compounds |
| Exact Mass | 1322.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1322.65 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1323.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C63H102O29/c1-25-47(88-52-46(79)48(30(68)24-82-52)89-51-43(76)36(69)28(66)22-81-51)42(75)45(78)53(84-25)90-49-37(70)29(67)23-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50(41(74)39(72)32(21-65)86-56)91-54-44(77)40(73)38(71)31(20-64)85-54/h9,25,27-56,64-79H,10-24H2,1-8H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)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 Luffa Acutangula (Plant) Rel Props:Reference:ISBN:9788172361792