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Hecogenin

PubChem CID: 91453

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Compound Synonyms hecogenin, 467-55-0, Hocogenin, gekogenin, (+)-HECOGENIN, UNII-3XP44JJ79F, HEKOGENIN, 3XP44JJ79F, DTXSID7045310, 12-OXOTIGOGENIN, HECOGENIN [MI], (25R)-12-oxo-spirostan-3beta-ol, EINECS 207-392-4, NSC 115921, CHEBI:5633, (25r)-3b-hydroxy-5a-spirostan-12-one, DTXCID5025310, (25R)-3beta-hydroxy-5alpha-spirostan-12-one, NSC-115921, Hecogenin (>80%), (3beta,5alpha,25R)-3-hydroxyspirostan-12-one, 25(R)-3.BETA.-HYDROXYSPIROSTAN-12-ONE, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one, (22R,25R)-3beta-Hydroxy-5alpha-spirostan-12-one, 5alpha-Spirostan-12-one, 3beta-hydroxy-, (25R)-, Spirostan-12-one, 3-hydroxy-, (3beta,5alpha,25R)-, Spirostan-12-one, 3-hydroxy-, (3.beta.,5.alpha.,25R)-, NCGC00016448-01, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10-one, CAS-467-55-0, Spirostan-12-one, 3-hydroxy-, (3b,5a,25R)-, MFCD00067285, Hecogenin (Standard), 3-beta-Hydroxy-5-alpha-spirostan-12-one, Prestwick3_000730, 5.alpha.-Spirostan-12-one, 3.beta.-hydroxy-, (25R)-, BSPBio_000660, SCHEMBL329538, (22R,25R)-3 beta-hydroxy-5 alpha-spirostan-12-one, BPBio1_000726, CHEMBL3185544, HY-N1422R, HY-N1422, Tox21_110443, LMST01080014, s5336, AKOS015965583, Tox21_110443_1, AC-1713, FH73900, NCGC00178811-03, NCGC00179484-01, MS-27662, AB00513905, CS-0016852, NS00031633, (3beta,5alpha,25R)-spirostan-3-ol-12-one, 25(R)-3BETA-HYDROXYSPIROSTAN-12-ONE, C08902, Spirostan-12-one,3-hydroxy-, (3b,5a,25R)-, A872232, Q5893392, 5alpha-Spirostan-12-one, 3beta-hydroxy-, (25R)-(8CI), Spirostan-12-one, 3-hydroxy-, (3beta,5alpha,25R)-(9CI), 207-392-4
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12
Np Classifier Class Spirostane steroids
Deep Smiles C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 766.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C27H42O4
Scaffold Graph Node Bond Level O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12
Prediction Swissadme 0.0
Inchi Key QOLRLLFJMZLYQJ-LOBDNJQFSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9629629629629628
Logs -4.766
Rotatable Bond Count 0.0
Logd 4.488
Synonyms hecogenin
Esol Class Moderately soluble
Functional Groups CC(C)=O, CO, CO[C@@](C)(C)OC
Compound Name Hecogenin
Prediction Hob Swissadme 0.0
Exact Mass 430.308
Formal Charge 0.0
Monoisotopic Mass 430.308
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 430.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.552799800000001
Inchi InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

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