Hernandezine
PubChem CID: 72343
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| Compound Synonyms | Hernandezine, 6681-13-6, (+)-Hernandezine, CHEBI:5677, HPH24MXX7G, (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene, pentamethoxy(dimethyl)[?], NSC626650, UNII-HPH24MXX7G, CHEMBL504936, SCHEMBL16254179, DTXSID40216926, HY-N6042, BDBM50201796, AKOS015969728, CCG-208358, DA-64118, MS-30976, CS-0032227, C09461, E80602, AA-504/21104022, AA-504/21112022, AE-508/21134052, SR-05000002295, SR-05000002295-2, Q15410998, Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1.beta.)-, Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1beta)-, (4AS,16AS)-3,4,4A,5,16A,17,18,19-OCTAHYDRO-12,20,21,22,26-PENTAMETHOXY-4,17-DIMETHYL-16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO(2',3':17,18)(1,11)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE, 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-, (4aS,16aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6 |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O7 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3 |
| Inchi Key | FUZMQNZACIFDBL-KYJUHHDHSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hernandezine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Hernandezine |
| Exact Mass | 652.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| 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/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)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 Cocculus Pendulus (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Reference:ISBN:9788172363093