2-Hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone
PubChem CID: 10445925
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| Compound Synonyms | CHEMBL250049, 2-hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC1C32 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COcccCC)C))ccc6C=O)Oc5ccc9)C))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1OC2CCCC3CCCC1C32 |
| Classyfire Subclass | Naphthols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxy-5-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C1Oc2cccc3cccc1c23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSUYKFNENYNSMG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -4.048 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.136 |
| Synonyms | 2-hydroxy-5-isopropyl-7-methoxy-3-methyl-8, 1-naphthalene carbolactone, 2-hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, cOC(c)=O |
| Compound Name | 2-Hydroxy-5-isopropyl-7-methoxy-3-methyl-8,1-naphthalene carbolactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.14136 |
| Inchi | InChI=1S/C16H16O4/c1-7(2)9-6-11(19-4)13-12-10(9)5-8(3)14(17)15(12)20-16(13)18/h5-7,17H,1-4H3 |
| Smiles | CC1=CC2=C3C(=C(C=C2C(C)C)OC)C(=O)OC3=C1O |
| Nring | 3.0 |
| 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 Ceiba Pentandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all