Hydroxylubimin
PubChem CID: 21594964
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| Compound Synonyms | Hydroxylubimin, Oxylubimin, Lubimin, hydroxy-, 55784-90-2, 3-hydroxylubimin, UNII-LY0920EU57, LY0920EU57, Spiro(4.5)decane-6-carboxaldehyde, 8,9-dihydroxy-10-methyl-2-(1-methylethenyl)-, (2R,5S,6S,8R,9R,10S)-, Spiro(4.5)decane-6-carboxaldehyde, 8,9-dihydroxy-10-methyl-2-(1-methylethenyl)-, (5S-(5alpha(S*),6beta,8beta,9alpha,10beta))-, (3R,5S,6S,7R,8R,10S)-7,8-dihydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde, CHEBI:85160, Q27158371, (2R,5S,6S,8R,9R,10S)-8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde, SPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8,9-DIHYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (5S-(5.ALPHA.(S*),6.BETA.,8.BETA.,9.ALPHA.,10.BETA.))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | O=C[C@H]C[C@H]O)[C@@H][C@H][C@@]6CC[C@H]C5)C=C)C))))))C))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,5S,6S,7R,8R,10S)-7,8-dihydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C1CCC2(CC1)CCCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIGYYGXJIDAEOF-OJVARPOJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.457 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.69 |
| Synonyms | oxylubimin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=O, CO |
| Compound Name | Hydroxylubimin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7971948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788185042114