Helogenin
PubChem CID: 53466477
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| Compound Synonyms | Helogenin, CHEMBL2088130, (22s,25r)-cholest-5-ene-3beta,11alpha,16beta,22,26-pentol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2S,3S,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C27H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJLLAOHWHAIKHM-YFCMGWRYSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.039 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.3 |
| Compound Name | Helogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.197392000000002 |
| Inchi | InChI=1S/C27H46O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-25,28-32H,5,7-14H2,1-4H3/t15-,16-,18+,19+,20+,21+,22+,23-,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Spectabilis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Perilla Ocymoides (Plant) Rel Props:Source_db:npass_chem_all