Rubescensin A
PubChem CID: 3576890
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| Compound Synonyms | Oridonin, 28957-10-0, 28957-04-2, Rubescensin A, ISODONOL, 9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, MLS003115310, CHEMBL1980693, SCHEMBL13533177, 18288-82-9, AKOS032949870, LS-14810, SMR001830890 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 0.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDHTXBWLVGWJFT-UHFFFAOYSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.106 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.902 |
| Synonyms | Oridonin, (1alpha,6beta,7alpha,11beta)-isomer, Lasidonin, Oridonin, (1alpha,6beta,7alpha,11alpha)-isomer, Oridonin, (1alpha,5alpha,6alpha,7beta,8beta,9alpha,10beta,13beta,14S)-isomer |
| Compound Name | Rubescensin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.149915600000001 |
| Inchi | InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3 |
| Smiles | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Kaurane diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients