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Falcarindiol

PubChem CID: 5281148

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Compound Synonyms Falcarindiol, 225110-25-8, (+)-(3R,8S)-Falcarindiol, (3R,8S)-Falcarindiol, (3S,8S)-Falcarindiol, AC1NQY3Z, (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol, Falcalindiol, 55297-87-5, CHEMBL69018, Heptadeca-1,9-diene-4,6-diyne-3,8-diol, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, 1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3R,8S,9Z)-, SCHEMBL40935, EX-A8013E, DTXSID701030449, HY-N1976, BDBM50071370, LMFA05000658, s3292, AKOS032948569, FF23218, MS-23671, CS-0018296, C08449, G60922, Heptadeca-1,9(Z)-diene-4,6-diyne-3,8-diol, (8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol, Q5431681, (3R,8S,)-heptadeca-1,9-dien-4,6-diyne-3,8-diol, (3r,8s,9z)-heptadeca-1,9-dien-4,6-diyn-3,8-diol, (3R,8S,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol, (Z)-(3R,8S)-Heptadeca-1,9-diene-4,6-diyne-3,8-diol, (Z)-(3S,8S)-Heptadeca-1,9-diene-4,6-diyne-3,8-diol, (3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol, (+)-(3R,8S)-Falcarindiol, (3R),(8S)-Falcarindiol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty alcohols
Deep Smiles CCCCCCC/C=C[C@@H]C#CC#C[C@@H]C=C))O))))))O
Heavy Atom Count 19.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty alcohols
Isotope Atom Count 0.0
Molecular Complexity 394.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q9ES14, P33535, P32300, P41145, P18901, n.a., P23219, P34969, P18031, P37231
Iupac Name (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT272, NPT30, NPT1785, NPT99
Xlogp 4.4
Gsk 4 400 Rule True
Molecular Formula C17H24O2
Prediction Swissadme 1.0
Inchi Key QWCNQXNAFCBLLV-YWALDVPYSA-N
Silicos It Class Soluble
Fcsp3 0.5294117647058824
Logs -4.123
Rotatable Bond Count 9.0
Logd 3.519
Synonyms falcarindiol
Esol Class Soluble
Functional Groups C/C=CC, C=CC, CC#CC#CC, CO
Compound Name Falcarindiol
Prediction Hob Swissadme 0.0
Exact Mass 260.178
Formal Charge 0.0
Monoisotopic Mass 260.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 260.399
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -3.6857373999999994
Inchi InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
Smiles CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9556156
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Aralia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Carum Carvi (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9556156
  • 11. Outgoing r'ship FOUND_IN to/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9556156
  • 14. Outgoing r'ship FOUND_IN to/from Crithmum Maritimum (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Daucus Sativus (Plant) Rel Props:Reference:ISBN:9788172362300
  • 17. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Piscidia Piscipula (Plant) Rel Props:Source_db:npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Seseli Grandivittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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