Vertine
PubChem CID: 5315204
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| Compound Synonyms | Vertine, Cryogenine, 10308-13-1, Vertinealkaloid, Cryogenine (alkaloid), OR77C8W8TA, NSC 272693, UNII-OR77C8W8TA, (+)-VERTINE, VERTINE, (+)-, CHEBI:3929, (10-alpha)-4'',5''-Dimethoxy-2'-hydroxylythran-12-one, (1S,13Z,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one, (13Z)-9-Hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one, 2'-hydroxy-4'',5''-dimethoxy-10alpha-lythran-12-one, (10.ALPHA.)-4,5-DIMETHOXY-2-HYDROXYLYTHRAN-12-ONE, NSC-272693, (4AR,6S,9Z,20S)-2,3,4,4A,5,6-HEXAHYDRO-14-HYDROXY-17,18-DIMETHOXY-20H-6,20-METHANO-11,15-METHENO-1H,8H-BENZO(G)PYRIDO(2,1-D)(1,5)OXAAZACYCLOHEXADECIN-8-ONE, (4aR,6S,9Z,20S)-2,3,4,4a,5,6-Hexahydro-14-hydroxy-17,18-dimethoxy-20H-6,20-methano-11,15-metheno-1H,8H-benzo[g]pyrido[2,1-d][1,5]oxaazacyclohexadecin-8-one, 20H-6,20-METHANO-11,15-METHENO-1H,8H-BENZO(G)PYRIDO(2,1-D)(1,5)OXAAZACYCLOHEXADECIN-8-ONE, 2,3,4,4A,5,6-HEXAHYDRO-14-HYDROXY-17,18-DIMETHOXY-, (4AR,6S,9Z,20S)-, UNII-S16X2W9YAB, Vertine (7CI,8CI), (1S,13Z,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo(15.7.1.18,12.02,7.019,24)hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one, Lythran-12-one, 2'-hydroxy-4'',5''-dimethoxy-, (10alpha)-, SCHEMBL1119034, CHEMBL1173218, DTXSID201099973, HY-N8458, Lythran-12-one, 2'-hydroxy-4'',5''-dimethoxy-, (10.alpha.)-, AKOS040756358, CS-0144493, Q5190532, (10ALPHA)-4,5-DIMETHOXY-2-HYDROXYLYTHRAN-12-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COccc-ccc/C=CC=O)O[C@@H]C[C@@H]c%12cc%16OC)))))NCCCC[C@@H]6C%10))))))))))))))ccc6O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13Z,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H29NO5 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCZWUYYJZVBKDZ-VMSBZHFZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.914 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.819 |
| Synonyms | vertine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c/C=CC(=O)OC, cO, cOC |
| Compound Name | Vertine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 435.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 435.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.589973600000001 |
| Inchi | InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Venustus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Galium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lindsaea Ensifolia (Plant) Rel Props:Source_db:npass_chem_all