Penduline
PubChem CID: 179472
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| Compound Synonyms | Penduline, 26137-45-1, Penduline (Cocculus), DTXSID90180769, Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, (1beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC(C3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10OcccCCN[C@H]6Ccccccc6)OcccC%23)ccc6))))))))O)))))))C))))ccc6OC)))OC))))))))))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCCC(C1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,15S)-21,22,26-trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H40N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1cccc(c1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Inchi Key | LKECRKCAEKJIGY-VMPREFPWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | penduline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Penduline |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)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 Berberis Coriaria (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Leptopus Cordifolius (Plant) Rel Props:Reference:ISBN:9788185042114