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Hederagenin

PubChem CID: 73299

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Compound Synonyms Hederagenin, 465-99-6, Caulosapogenin, Hederagenol, Astrantiagenin E, Hederagenic acid, Hederagenine, NSC 24954, 4-epi-hederagenin, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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, EINECS 207-369-9, UNII-RQF57J8212, CHEBI:69579, RQF57J8212, Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3b,4a)-, NSC-24954, (3beta)-3,23-dihydroxyolean-12-en-28-oic acid, HEDERAGENIN, (+)-, (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid, Olean-12-en-28-oic acid, 3beta,23-dihydroxy-, NSC24954, Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-, Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3-beta,4-alpha)-, (3beta,4alpha)-3,23-Dihydroxyolean-12-en-28-oic acid, Herderagenin, Hederagenin,(S), MFCD00017385, HEDERAGENIN [MI], Olean-12-en-28-oic acid, 3.beta.,23-dihydroxy-, SCHEMBL359809, Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3.beta.,4.alpha.)-, CHEMBL486400, Hederagenin, >=97% (HPLC), PGOYMURMZNDHNS-MYPRUECHSA-N, DTXSID301029412, GLXC-19162, HY-N0256, BDBM50442880, s3899, AKOS016036289, CCG-269472, CS-5454, FH23742, AS-68383, DA-74076, Olean-12-en-28-oic acid,23-dihydroxy-, H1645, NS00031617, 3ss,4a-3,23-Dihydroxyolean-12-en-28-oicAcid, Olean-12-en-28-oic acid, 3-beta,23-dihydroxy-, Q-100493, Q5697238, 3beta,4alpha-3,23-Dihydroxyolean-12-en-28-oic Acid, (3.beta.,4.alpha.)-3,23-Dihydroxyolean-12-en-28-oic acid, Olean-12-en-28-oic acid, 3-beta,23-dihydroxy-(6CI,7CI,8CI), Olean-12-en-28-oic acid,23-dihydroxy-, (3.beta.,4.alpha.)-, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylicacid, (4AS,6AS,6BR,8AR,9R,10S,12AR,12BR,14BS)-10-HYDROXY-9-(HYDROXYMETHYL)-2,2,6A,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, 207-369-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Oleanane triterpenoids
Deep Smiles OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6))C)C))))C=O)O))))))))))C)))))C
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 907.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a., P15559, Q9NPD5, Q9Y6L6, P13726, P08183, P00533, P09917, O15296, P05979, P35354
Iupac Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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 True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT72, NPT73, NPT677
Xlogp 6.8
Gsk 4 400 Rule False
Molecular Formula C30H48O4
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key PGOYMURMZNDHNS-MYPRUECHSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Logs -4.126
Rotatable Bond Count 2.0
Logd 4.188
Synonyms hederageni, hederagenic acid, hederagenin, hederagenin,, melanthigenin
Esol Class Poorly soluble
Functional Groups CC(=O)O, CC=C(C)C, CO
Compound Name Hederagenin
Prediction Hob Swissadme 0.0
Exact Mass 472.355
Formal Charge 0.0
Monoisotopic Mass 472.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 472.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.935402000000003
Inchi InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/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
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids