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Balsaminone B

PubChem CID: 10815442

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Compound Synonyms BALSAMINONE B, 21-Methoxy-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione, 21-methoxy-20-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-12-oxapentacyclo(11.8.0.02,11.04,9.014,19)henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione, CHEMBL463739, 213271-56-8, 5-beta-D-Glucosyloxy-6-methoxydinaphtho(1,2-b-2',3'-D)furan-7,12-dione
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 156.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2C(C)C2C1CC1C3CCCCC3C(CC3CCCCC3)CC12
Deep Smiles OC[C@H]O[C@@H]OccOC))ccC=O)cccccc6C=O)c%10oc%13cc%17cccc6))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 37.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1C2CCCCC2C(O)C2C3CC(OC4CCCCO4)C4CCCCC4C3OC12
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 881.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 21-methoxy-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18,20-nonaene-3,10-dione
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 2.7
Gsk 4 400 Rule False
Molecular Formula C27H22O10
Scaffold Graph Node Bond Level O=C1c2ccccc2C(=O)c2c1oc1c2cc(OC2CCCCO2)c2ccccc21
Prediction Swissadme 0.0
Inchi Key NAVQPSCNRHEZLY-FPISNOLNSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2592592592592592
Rotatable Bond Count 4.0
Synonyms balsaminone-b
Esol Class Moderately soluble
Functional Groups CO, cC(c)=O, cOC, cO[C@@H](C)OC, coc
Compound Name Balsaminone B
Prediction Hob Swissadme 0.0
Exact Mass 506.121
Formal Charge 0.0
Monoisotopic Mass 506.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 506.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.778170600000001
Inchi InChI=1S/C27H22O10/c1-34-26-17-16-18(29)11-6-2-3-7-12(11)19(30)25(16)36-23(17)13-8-4-5-9-14(13)24(26)37-27-22(33)21(32)20(31)15(10-28)35-27/h2-9,15,20-22,27-28,31-33H,10H2,1H3/t15-,20-,21+,22-,27+/m1/s1
Smiles COC1=C(C2=CC=CC=C2C3=C1C4=C(O3)C(=O)C5=CC=CC=C5C4=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Naphthalenes

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