Cyclobranol
PubChem CID: 13920164
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| Compound Synonyms | cyclobranol, 25692-13-1, (3beta,9beta)-24-methyl-9,19-cyclolanost-24-en-3-ol, (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, (1S,3R,6S,8R,11S,12S,15R,16R)-15-((2R)-5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-ol, CHEMBL225817, SCHEMBL1653290, CIBNJPPYSPYHDB-UEBIAWITSA-N, DTXSID701318100 |
|---|---|
| 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 | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | 24-methylcycloartenol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methylcycloartenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylcycloartenol can be found in black elderberry and common grape, which makes 24-methylcycloartenol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | CIBNJPPYSPYHDB-UEBIAWITSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cyclobranol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Cyclobranol |
| Kingdom | Organic compounds |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CCC(=C(C)C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all