(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
PubChem CID: 44246575
Connections displayed (default: 10).
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| Compound Synonyms | Protoaescigenin, MLS002473292, CHEMBL2361872, HMS2268M20, SMR001215959 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q9NUW8, Q03431 |
| Iupac Name | (3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKJLHZZPVLQJKG-BOKPARTLSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.993 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.298 |
| Compound Name | (3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.350788800000002 |
| Inchi | InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Macadamia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all