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(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

PubChem CID: 12442858

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1
Np Classifier Class Steroidal alkaloids
Deep Smiles O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@@H]C=NC[C@@H]CC6))C)))))C)))O))))C)))))))))C
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 690.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.4
Gsk 4 400 Rule False
Molecular Formula C27H45NO2
Scaffold Graph Node Bond Level C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)=NC1
Prediction Swissadme 0.0
Inchi Key HFOSABNORYNULM-MYRDXNBBSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9629629629629628
Logs -5.898
Rotatable Bond Count 2.0
Logd 5.139
Synonyms solafloridine
Esol Class Moderately soluble
Functional Groups CN=C(C)C, CO
Compound Name (3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Prediction Hob Swissadme 0.0
Exact Mass 415.345
Formal Charge 0.0
Monoisotopic Mass 415.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 415.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.661904400000002
Inchi InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1
Smiles C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Ardisia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Hymenocallis Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150
  • 4. Outgoing r'ship FOUND_IN to/from Solanum Erianthum (Plant) Rel Props:Reference:ISBN:9788185042084
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