Gniditrin
PubChem CID: 5369749
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gniditrin, 55306-10-0, [6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate, NSC 238943, Daphne factor P1, NEIGQRKMHFDLTK-JXXNAEBBSA-N, Daphnetoxin, 12-((1-oxo-2,4,6-decatrienyl)oxy)-, (12-beta(2E))-, NSC238943, NSC-238943, Daphnetoxin,4,6-decatrienyl)oxy]-, [12.beta.(2E,4E,6E)]-, 2,6-Decatrienoic acid, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR, 9R,10R,10aR)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a- dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methyl ethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E,6E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CC1C1C3CC4(C5CCCCC5)CC3CCC21C4 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | CCC/C=C/C=C/C=C/C=O)OCCC)COCOC7C=C)C))CC7COC3CCC%13C=CC5=O))C))))O))O))CO))))))O5))))cccccc6 |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CC1OC1C1C3OC4(C5CCCCC5)OC3CCC21O4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H42O10 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC1OC1C1C3OC4(c5ccccc5)OC3CCC21O4 |
| Inchi Key | NEIGQRKMHFDLTK-JXXNAEBBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | daphne factor p1, gniditrin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C=C/C(=O)OC, C=C(C)C, CC1=CCCC1=O, CC1OC1(C)C, CO, cC1(OC)OCCO1 |
| Compound Name | Gniditrin |
| Exact Mass | 646.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+ |
| Smiles | CCC/C=C/C=C/C=C/C(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Daphne Papyracea (Plant) Rel Props:Reference:ISBN:9788185042145