12-Deoxyphorbol
PubChem CID: 119252
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| Compound Synonyms | 12-Deoxyphorbol, 25090-75-9, SCHEMBL12209624, DTXSID90947955, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa(3,4)benz(1,2-e)azulen-5-one, 4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-, 5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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@@]C3C)C))O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| 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-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Inchi Key | CBDIJHBGVGPIIE-MCDHERAVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 12-deoxyphorbol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | 12-Deoxyphorbol |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O5/c1-10-5-14-18(23,16(10)22)8-12(9-21)6-13-15-17(3,4)19(15,24)7-11(2)20(13,14)25/h5-6,11,13-15,21,23-25H,7-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[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 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9789327275590