This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Rosmanol

PubChem CID: 13966122

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms Rosmanol, 80225-53-2, (4bR,8aS,9S,10S)-3,4,10-Trihydroxy-2-isopropyl-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one, UNII-F25TV383OC, F25TV383OC, (1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-, 2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4ar-(4aalpha,9beta,10alpha,10abeta))-, (6beta,7alpha)-7,11,12-Trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one, 2H-10,4A-(EPOXYMETHANO)PHENANTHREN-12-ONE, 1,3,4,9,10,10A-HEXAHYDRO-5,6,9-TRIHYDROXY-1,1-DIMETHYL-7-(1-METHYLETHYL)-, (4AR-(4A.ALPHA.,9.BETA.,10.ALPHA.,10A.BETA.))-, (1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one, Rosmanol (Standard), SCHEMBL459610, CHEMBL507166, HY-N5015R, DTXSID80553423, HY-N5015, AKOS016004074, AC-34511, DA-67287, FR167087, MS-25326, CS-0032078, D85077, Q27277536, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9S,10S,10aS)-, 33985-86-3
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CC3CCCCC3C13CCCCC23
Np Classifier Class Abietane diterpenoids
Deep Smiles O=CO[C@H][C@@H][C@]5CCCC6C)C)))))cc[C@@H]6O))cccc6O))O))CC)C
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1OC2CC3CCCCC3C13CCCCC23
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 572.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q9YQ12
Iupac Name (1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.4
Gsk 4 400 Rule True
Molecular Formula C20H26O5
Scaffold Graph Node Bond Level O=C1OC2Cc3ccccc3C13CCCCC23
Prediction Swissadme 1.0
Inchi Key LCAZOMIGFDQMNC-FORWCCJISA-N
Silicos It Class Soluble
Fcsp3 0.65
Logs -3.61
Rotatable Bond Count 1.0
Logd 2.624
Synonyms rosmanol
Esol Class Moderately soluble
Functional Groups CO, COC(C)=O, cO
Compound Name Rosmanol
Prediction Hob Swissadme 1.0
Exact Mass 346.178
Formal Charge 0.0
Monoisotopic Mass 346.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 346.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.247722600000001
Inchi InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
Smiles CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acer Okamotoanum (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home