4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol
PubChem CID: 74344353
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| Compound Synonyms | Heliantriol C |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Description | Constituent of Calendula officinalis (pot marigold) and Helianthus annuus (sunflower). Heliantriol C is found in sunflower and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCAPWGHHHZEERU-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Heliantriol C |
| Compound Name | 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8,9-triol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -6.741307400000002 |
| Inchi | InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3 |
| Smiles | CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C=C1C)O)C)O)C)C)(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all