Flabellinone
PubChem CID: 11200717
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| Compound Synonyms | Flabellinone, (2S,4aS,4bS,6aS,11aS,11bS,13aR)-2-hydroxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno(2,1-a)phenanthrene-7,10-dione, (2S,4aS,4bS,6aS,11aS,11bS,13aR)-2-hydroxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-7,10-dione, CHEMBL512316, 863548-86-1 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,4aS,4bS,6aS,11aS,11bS,13aR)-2-hydroxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-7,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCDPFNRYKYEVHN-OHTCGOCVSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.919 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.406 |
| Compound Name | Flabellinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 410.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.109007600000002 |
| Inchi | InChI=1S/C27H38O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-21,29H,7-12,14H2,1-6H3/t18-,19+,20-,21-,25+,26-,27-/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C[C@@H]3[C@@]2(CC[C@H]4[C@@]3(CC[C@@H]5[C@]4(CC[C@@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Spicata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:npass_chem_all