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Madecassol

PubChem CID: 108062

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Compound Synonyms Asiaticoside, Madecassol, 16830-15-2, Ba 2742, [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha)-, Blastostimulina, Marticassol, SCHEMBL664796, WYQVAPGDARQUBT-UHFFFAOYSA-N, NSC166062, AKOS015960549, AC-6028, FK 1080, AS-75237, DB-064684, B0005-465086, [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, 6-({[3,4-DIHYDROXY-6-(HYDROXYMETHYL)-5-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-2-YL]OXY}METHYL)-3,4,5-TRIHYDROXYOXAN-2-YL 10,11-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLATE, Urs-12-en-28-oic acid,3,23-trihydroxy-, O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.4)-O-.beta.-D-glucopyranosyl-(1.fwdarw.6)-.beta.-D-glucopyranosyl ester, (2.alpha.,3.beta.,4.alpha.)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 315.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles OCCOCOCCOCOC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)CO)))O))O)))))))))))))C))C)))))))CCC6O))O))O)))))))CCC6OCOCC)CCC6O))O))O)))))))O))O
Heavy Atom Count 67.0
Classyfire Class Prenol lipids
Description Constituent of Centella asiatica (Asiatic pennywort). Asiaticoside is found in herbs and spices and green vegetables.
Scaffold Graph Node Level OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1820.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Prediction Hob 0.0
Class Prenol lipids
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.1
Superclass Lipids and lipid-like molecules
Subclass Terpene glycosides
Gsk 4 400 Rule False
Molecular Formula C48H78O19
Scaffold Graph Node Bond Level O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key WYQVAPGDARQUBT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9375
Logs -3.302
Rotatable Bond Count 10.0
State Solid
Logd 2.543
Synonyms Asiaticosid, Asiaticoside, Blastoestimulina, Blastostimulina, Centelase, Dermatologico, Emdecassol, FK 1080, Madecassol, Marticassol, 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, asiaticoside
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O
Compound Name Madecassol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 958.514
Formal Charge 0.0
Monoisotopic Mass 958.514
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 959.1
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -5.1896246000000055
Inchi InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Smiles CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
Nring 3.0
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_IN to/from Barringtonia Asiatica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Asiatica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chomelia Asiatica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Colubrina Asiatica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Gmelina Asiatica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Grewia Asiatica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Leea Asiatica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Malus Asiatica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Striga Asiatica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Tarenna Asiatica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Toddalia Asiatica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Torenia Asiatica (Plant) Rel Props:Reference:
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