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[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

PubChem CID: 102239725

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Compound Synonyms Delphinine, 561-07-9, DTXSID50971478
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 113.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1
Np Classifier Class Terpenoid alkaloids
Deep Smiles COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)C)))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC
Heavy Atom Count 43.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1130.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.9
Gsk 4 400 Rule False
Molecular Formula C33H45NO9
Scaffold Graph Node Bond Level O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme 0.0
Inchi Key REVYTWNGZDPRKE-PFOCBDCYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7575757575757576
Logs -3.851
Rotatable Bond Count 10.0
Logd 2.244
Synonyms delphinine
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC
Compound Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 599.309
Formal Charge 0.0
Monoisotopic Mass 599.309
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 599.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.173326013953491
Inchi InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1
Smiles CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC)O)OC
Nring 7.0
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 Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Chasmanthum (Plant) Rel Props:Reference:ISBN:9788171360536
  • 3. Outgoing r'ship FOUND_IN to/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9788172362133
  • 5. Outgoing r'ship FOUND_IN to/from Delphinium Staphisagria (Plant) Rel Props:Reference:ISBN:9780387706375
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