Inuroyleanol
PubChem CID: 15386508
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | INUROYLEANOL, CHEMBL1813347, 57685-31-1, DB-289942, (4As,10as)-2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-isopropylphenanthren-9(1h)-one, (4aS,10aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | COccO)cccc6CC)C)))O))C=O)C[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4aS,10aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACKWWYIXLTYJCG-ZSEKCTLFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.613 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.015 |
| Synonyms | inuroyleanol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Inuroyleanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.6813954 |
| Inchi | InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3CC2=O)(C)C)C)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Broussonetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all