alpha-Elemolic acid
PubChem CID: 441677
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| Compound Synonyms | alpha-Elemolic acid, 3-Hydroxytirucallic acid, 28282-27-1, CHEBI:10274, 3alpha-Hydroxytirucalla-8,24-dien-21-oic acid, 8L9Q67LR3K, (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid, CHEMBL3289096, a-Elemolic acid, 3alpha-Hydroxytirucallenoic acid, Elemadienolic acid, Epielemadienolic acid, I+/--Elemolic acid, alpha-Elemenadienolic acid, UNII-8L9Q67LR3K, SCHEMBL5605908, DTXSID201317040, BDBM50019156, C08623, Q27108608, (3alpha,13alpha,14beta,17alpha,20S)-3-Hydroxylanosta-8,24-dien-21-oic acid, 13alpha,14beta,17betaH-Lanosta-8,24-dien-21-oic acid, 3alpha-hydroxy-, (20S)-, Lanosta-8,24-dien-21-oic acid, 3-hydroxy-, (3alpha,13alpha,14beta,17alpha,20S)-, (2R)-6-METHYL-2-((3R,5R,10R,13R,14S,17R)-4,4,10,13,14-PENTAMETHYL-3-OXIDANYL-2,3,5,6,7,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)HEPT-5-ENOIC ACID, (2S)-2-[(2S,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Description | Constituent of elemi resin (from Canarium subspecies). Flavouring agent. alpha-Elemolic acid is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O14684, P05979, P35354 |
| Iupac Name | (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Target Id | NPT956 |
| Xlogp | 7.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBSBUIQBEPROBM-IMJUUJEHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.203 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 4.612 |
| Synonyms | a-Elemolic acid, alpha-elemenadienolic acid, alpha-Elemolic acid, Elemadienolic acid, a-Elemolate, alpha-Elemolate, Α-elemolate, Α-elemolic acid, alpha-Elemenadienolic acid |
| Compound Name | alpha-Elemolic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -7.0477082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1 |
| Smiles | CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients