(14S)-11-hydroxy-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,28,31-tetradecaen-2-one
PubChem CID: 102405304
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC(CC2)CC2CCCC(C2)CC2CCCC3CCCC(CC4CCC5CCCC1C5C4)C32 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccO)ccc6Occcccc6))C=O)cncccc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6 |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1C2CCC(CC2)OC2CCCC(C2)CC2NCCC3CCCC(OC4CCC5CCNC1C5C4)C32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-11-hydroxy-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,28,31-tetradecaen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H36N2O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccc(cc2)Oc2cccc(c2)CC2NCCc3cccc(c32)Oc2ccc3ccnc1c3c2 |
| Inchi Key | BRQCGUYNOJNRAV-SANMLTNESA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | thalictrinine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(c)=O, cO, cOC, cOc, cnc |
| Compound Name | (14S)-11-hydroxy-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,28,31-tetradecaen-2-one |
| Exact Mass | 664.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.242 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 664.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H36N2O9/c1-40-14-12-24-32-26(40)15-22-17-30(29(44-3)19-27(22)41)48-23-9-7-20(8-10-23)34(42)33-25-18-31(28(43-2)16-21(25)11-13-39-33)49-36(32)38(47-6)37(46-5)35(24)45-4/h7-11,13,16-19,26,41H,12,14-15H2,1-6H3/t26-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4O)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:ISBN:9788185042084