Multiflorenol
PubChem CID: 12312990
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| Compound Synonyms | multiflorenol, 2270-62-4, UNII-S2TU3PU8DO, S2TU3PU8DO, (3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol, D:C-Friedoolean-7-en-3beta-ol, DTXSID50177231, 26-Norolean-7-en-3-ol, 13-methyl-, (3b,13a,14b)-, D:C-FRIEDOOLEAN-7-EN-3.BETA.-OL, D:C-FRIEDOOLEAN-7-EN-3-OL, (3.BETA.)-, 26-NOROLEAN-7-EN-3-OL, 13-METHYL-, (3.BETA.,13.ALPHA.,14.BETA.)-, (3S-(3.ALPHA.,4A.BETA.,6B.ALPHA.,8A.ALPHA.,12A.ALPHA.,12B.BETA.,14A.BETA.,14B.ALPHA.))-1,2,3,4,4A,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-EICOSAHYDRO-4,4,6B,8A,11,11,12B,14B-OCTAMETHYL-3-PICENOL, DTXCID6099722, 26-Norolean-7-en-3-ol, 13-methyl-, (3beta,13alpha,14beta)-, HY-N8348, AKOS040755244, CS-0143449, D:C-FRIEDOOLEAN-7-EN-3-OL, (3BETA)-, Q27288503, (3S-(3ALPHA,4ABETA,6BALPHA,8AALPHA,12AALPHA,12BBETA,14ABETA,14BALPHA))-1,2,3,4,4A,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-EICOSAHYDRO-4,4,6B,8A,11,11,12B,14B-OCTAMETHYL-3-PICENOL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Multiflorane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC=C[C@@H]6CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDFUASMRJUVZJP-GIIHIBIBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.167 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.076 |
| Synonyms | mulitiflorenol, multiflorenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Multiflorenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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 | -8.250219800000002 |
| Inchi | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]1CC(CC2)(C)C)C)(CC[C@@H](C5(C)C)O)C)C |
| Nring | 0.0 |
| 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 Benincasa Hispida (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9612135 - 2. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Reference:ISBN:9788172361792 - 5. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 6. Outgoing r'ship
FOUND_INto/from Senecio Tenuifolius (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Suregada Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Suregada Multiflora (Plant) Rel Props:Reference:ISBN:9788185042138