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Moronic Acid

PubChem CID: 489941

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Compound Synonyms Moronic acid, 6713-27-5, Moronicacid, 3-Oxoolean-18-en-28-oic acid, (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, XW8W7HC4JK, AMBRONIC ACID, CHEBI:30815, (+)-MORONIC ACID, MLS000563430, DTXSID30891948, SMR000232278, OLEAN-18-EN-28-OIC ACID, 3-OXO-, (4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid, UNII-XW8W7HC4JK, MLS000728508, SCHEMBL324972, 3-Oxoolean-18-en-28-oic acid, (+)-Moronic acid, Ambronic acid, CHEMBL472646, cid_489941, BDBM54263, DTXCID001031460, GAA71327, HY-N3242, MFCD11113464, AKOS032948476, FS-8943, LMPR0106150002, NCGC00247448-01, NCGC00247448-02, DA-55640, CS-0023704, M2610, Q6913266, (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanylidene-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, (4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-octadecahydro-2H-picene-4a-carboxylic acid, 2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC=O)[C@@]CC[C@@][C@@H]C6=CCCC%10))C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 927.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P02545, Q16637, P25779, Q6W5P4, Q9UIF8, Q96QE3, P18031, P24666, P10586, Q9NUW8, Q03431, P53350
Iupac Name (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT483, NPT93, NPT1416, NPT178, NPT1196, NPT1870
Xlogp 7.4
Gsk 4 400 Rule False
Molecular Formula C30H46O3
Scaffold Graph Node Bond Level O=C1CCC2C(CCC3C4CCC5CCCC=C5C4CCC23)C1
Prediction Swissadme 0.0
Inchi Key UMYJVVZWBKIXQQ-QALSDZMNSA-N
Silicos It Class Poorly soluble
Fcsp3 0.8666666666666667
Logs -5.303
Rotatable Bond Count 1.0
Logd 5.367
Synonyms moronic acid
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC(C)=O, CC=C(C)C
Compound Name Moronic Acid
Prediction Hob Swissadme 0.0
Exact Mass 454.345
Formal Charge 0.0
Monoisotopic Mass 454.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 454.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.267709000000002
Inchi InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
Smiles C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids