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Hookeroside B

PubChem CID: 21577285

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Compound Synonyms Hookeroside B, CHEMBL444815
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 531.0
Hydrogen Bond Donor Count 19.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCCC(CCC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)C5)CC4CCC3C1CC2
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H][C@@H]O)[C@H]O[C@H][C@@H]OC[C@H][C@@H]6O))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C)))))))))O[C@H][C@@H]6O))C))))))))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O
Heavy Atom Count 103.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CCO5)CC4CCC3C1CC2
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 2920.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 40.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -4.3
Gsk 4 400 Rule False
Molecular Formula C69H112O34
Scaffold Graph Node Bond Level O=C(OC1CCCC(COC2CCCCO2)O1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CC(OC6CCC(OC7CCC(OC8CCCCO8)CO7)CO6)CCO5)CC4CCC3C1CC2
Prediction Swissadme 0.0
Inchi Key REHKXYHSPOHRPZ-JKMXVPEOSA-N
Fcsp3 0.9565217391304348
Rotatable Bond Count 18.0
Synonyms hookeroside b
Functional Groups CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Hookeroside B
Prediction Hob Swissadme 0.0
Exact Mass 1484.7
Formal Charge 0.0
Monoisotopic Mass 1484.7
Hydrogen Bond Acceptor Count 34.0
Molecular Weight 1485.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 40.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.160150200000009
Inchi InChI=1S/C69H112O34/c1-26-38(74)54(101-58-48(84)43(79)34(25-93-58)97-59-51(87)46(82)53(32(21-71)96-59)100-57-47(83)39(75)29(72)22-90-57)52(88)61(94-26)102-55-40(76)30(73)23-91-62(55)99-37-12-13-66(6)35(65(37,4)5)11-14-68(8)36(66)10-9-27-28-19-64(2,3)15-17-69(28,18-16-67(27,68)7)63(89)103-60-50(86)45(81)42(78)33(98-60)24-92-56-49(85)44(80)41(77)31(20-70)95-56/h9,26,28-62,70-88H,10-25H2,1-8H3/t26-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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