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Scabioside C

PubChem CID: 11556805

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Compound Synonyms Scabioside C, 17233-22-6, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL466974, SAA23322, AKOS040760693, DA-57715, HY-107309, CS-0027942
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 216.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)CC1
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]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 54.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1460.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 18.0
Iupac Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.1
Gsk 4 400 Rule False
Molecular Formula C41H66O13
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1
Prediction Swissadme 0.0
Inchi Key KAYMPWXMHIUNGC-XFZWHKAKSA-N
Silicos It Class Soluble
Fcsp3 0.926829268292683
Logs -3.826
Rotatable Bond Count 7.0
Logd 2.564
Synonyms scabioside
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Scabioside C
Prediction Hob Swissadme 0.0
Exact Mass 766.45
Formal Charge 0.0
Monoisotopic Mass 766.45
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 767.0
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 18.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.111389200000003
Inchi InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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