Flabellinol
PubChem CID: 11304872
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| Compound Synonyms | Flabellinol, (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno(2,1-a)phenanthrene-2,7-diol, (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol, CHEMBL513200, 863548-85-0 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| 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)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCJLFCANHKSKCL-XVDIEDCOSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.144 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.677 |
| Compound Name | Flabellinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.211800006451615 |
| Inchi | InChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1 |
| Smiles | CC1=CC(=C2C(=C1OC)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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Torilis Arvensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:npass_chem_all