(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
PubChem CID: 101045971
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | OCC=C[C@H][C@@H]C[C@]3O)C[C@H][C@@]7[C@H][C@@]C%12)O)C=O)C=C5)C)))))O))C))))C)CO |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Inchi Key | XDOXADBJFQBBMY-JZHRCRMDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 12-deoxy-16-oh-phorbol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | (1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-10-4-14-18(24,16(10)23)7-12(8-21)5-13-15-17(3,9-22)19(15,25)6-11(2)20(13,14)26/h4-5,11,13-15,21-22,24-26H,6-9H2,1-3H3/t11-,13+,14-,15-,17?,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)CO)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Baliospermum Solanifolium (Plant) Rel Props:Reference:ISBN:9788172360481