Terebinthone
PubChem CID: 15560138
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| Compound Synonyms | (E)-Masticadienonic acid, Terebinthone, Adenophoric acid, O88K522M4N, UNII-O88K522M4N, 66052-86-6, Lanosta-7,24-dien-26-oic acid, 3-oxo-, (13alpha,14beta,17alpha,20S,24E)-, LANOSTA-7,24-DIEN-26-OIC ACID, 3-OXO-, (13.ALPHA.,14.BETA.,17.ALPHA.,20S,24E)-, (E,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid, (E,6S)-2-methyl-6-((5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-2-enoic acid, HY-N8563A, DA-48747, CS-0147354 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | C[C@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOYZLKWKVLYJHD-LQZQKTEASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8 |
| Logs | -4.982 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.112 |
| Synonyms | masticadienoic acid, masticadienonic acid, terebinthone |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)O, CC(C)=O, CC=C(C)C |
| Compound Name | Terebinthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.1108090000000015 |
| Inchi | InChI=1S/C30H46O3/c1-19(9-8-10-20(2)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/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,22-,24-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](CC/C=C(\C)/C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11988853 - 3. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Schinus Terebinthifolia (Plant) Rel Props:Reference:ISBN:9788185042084