alpha-Onocerin
PubChem CID: 11453544
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| Compound Synonyms | alpha-Onocerin, alpha-Onocerol, 511-01-3, EINECS 208-118-6, (3beta,21alpha)-8,14-Secogammacera-8(26),14(27)-diene-3,21-diol, Alpha-onocerin chloroform hemisolvate, 8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol, (2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol, (+)-alpha-onocerin, (+)-Onocerin, -Onocerin, GESZMTVZGWZBPW-IHIDZKKCSA-, CHEBI:138303, AKOS040761341, FS-9945, CS-0023427, NS00042974, C21734, (2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]ethyl}-1,1,4a-trimethyl-6-methylenedecahydronaphthalen-2-ol, (2S,4AR,5S,8AR)-5-{2-[(1S,4AR,6S,8AR)-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL}-1,1,4A-TRIMETHYL-6-METHYLIDENE-HEXAHYDRO-2H-NAPHTHALEN-2-OL, InChI=1/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Onocerane triterpenoids |
| Deep Smiles | C=CCC[C@@H][C@][C@H]6CC[C@H]C=C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CCC1C(=C)CCC2CCCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GESZMTVZGWZBPW-IHIDZKKCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.189 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.395 |
| Synonyms | alpha-onocerin, alpha-onocerol, onocerin, alpha- |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | alpha-Onocerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.074113600000001 |
| Inchi | InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lycopodium Casuarinoides (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 8. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lycopodium Obscurum (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Wahlenbergia Marginata (Plant) Rel Props:Source_db:npass_chem_all