1alpha,6beta,7beta,11alpha,15beta-Pentahydroxy-7alpha,20-epoxy-ent-kaur-16-ene
PubChem CID: 101677459
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| Compound Synonyms | 1alpha,6beta,7beta,11alpha,15beta-Pentahydroxy-7alpha,20-epoxy-ent-kaur-16-ene |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3R,5S,7R,8S,9S,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,15-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSHJJLKUJOADCV-RATWNWGVSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.793 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.825 |
| Compound Name | 1alpha,6beta,7beta,11alpha,15beta-Pentahydroxy-7alpha,20-epoxy-ent-kaur-16-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7466148000000006 |
| Inchi | InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,15-,16+,18+,19+,20-/m1/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients