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Schottenol

PubChem CID: 441837

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Compound Synonyms Schottenol, 521-03-9, Stigmast-7-en-3beta-ol, 16,17,25,26-Tetrahydroelasterol, 7-Sitoster-3beta-ol, Scottenol, 22,23-Dihydrospinasterol, 24alpha-Ethyllathosterol, delta7-Stigmasten-3beta-ol, Stigmast-7-en-3-ol, Stigmast-7-en-3-ol, (3beta,5alpha)-, 24alpha-Ethyl-delta7-cholestenol, 24-Ethyl-cholesta-7-en-3beta-ol, DELTA7STIGMASTENOL, 11L60JD672, 24.alpha.-Ethyllathosterol, 24-Ethyl-5alpha-cholest-7-en-3beta-ol, 24-Ethyl-5alpha-cholest-7-ene-3beta-ol, UNII-11L60JD672, (3beta,5alpha)-stigmast-7-en-3-ol, (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 7-Stigmastenol, delta7-Stigmastenol, 7-Stigmasten-3.beta.-ol, 24-Ethyl-5.alpha.-cholest-7-en-3.beta.-ol, 5.alpha.-Stigma-7-en-3.beta.-ol, 5.alpha.-Stigmast-7-en-3.beta.-ol, Elasterol, 16,17,25,26-tetrahydro-, Stigmast-7-en-3.beta.-ol, 5.alpha.-, (3.beta.,5.alpha.)-Stigmast-7-en-3-ol, STIGMAST-7-EN-3-OL, (3.BETA.)-, C08839, CHEBI:9049, SCHEMBL3843445, 7-SITOSTER-3.BETA.-OL, DTXSID80331642, YSKVBPGQYRAUQO-UZSYLJJSSA-N, STIGMAST-7-EN-3.BETA.-OL, LMST01040133, .DELTA.7-STIGMASTEN-3.BETA.-OL, 24-ETHYL-CHOLESTA-7-EN-3.BETA.-OL, 24.ALPHA.-ETHYL-.DELTA.7-CHOLESTENOL, 24-ETHYL-5.ALPHA.-CHOLEST-7-ENE-3.BETA.-OL, Q27108252, (3S,5S,9R,10S,13R,14R,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-10,13-dimethyl-1H-cyclopenta[a]phenanthren-3-ol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 634.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.1
Gsk 4 400 Rule False
Molecular Formula C29H50O
Scaffold Graph Node Bond Level C1=C2C3CCCC3CCC2C2CCCCC2C1
Prediction Swissadme 0.0
Inchi Key YSKVBPGQYRAUQO-UZSYLJJSSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9310344827586208
Logs -7.048
Rotatable Bond Count 6.0
Logd 6.949
Synonyms 3-beta-7-stigmastenol, schottenol, stigmast-7-en-3 beta-ol, stigmast-7-en-3beta-ol, stigmast-7-en-3β-ol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name Schottenol
Prediction Hob Swissadme 0.0
Exact Mass 414.386
Formal Charge 0.0
Monoisotopic Mass 414.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 414.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.7356516000000015
Inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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  • 2. Outgoing r'ship FOUND_IN to/from Achillea Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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