Isocryptotanshinone
PubChem CID: 626608
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| Compound Synonyms | Isocryptotanshinone, 22550-15-8, 4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione, Isocryptotanshinon, VUIHARLRBGHPEA-UHFFFAOYSA-N, XAA55015, FS-6989, DA-54406, (8S)-4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione, 4,4,8-Trimethyl-1,2,3,4,8,9-hexahydrophenanthro[3,2-b]furan-7,11-dione #, Phenanthro[3,2-b]furan-7,11-dione, 1,2,3,4,8,9-hexahydro-4,4,8-trimethyl-, (+)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC2C(C)C2C3CCCCC3CCC12 |
| Np Classifier Class | Abietane diterpenoids, Naphthoquinones |
| Deep Smiles | CCCOC=C5C=O)ccC6=O))cCCCCc6cc%10)))C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCOC2C(O)C2C3CCCCC3CCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O3 |
| Scaffold Graph Node Bond Level | O=C1C2=C(OCC2)C(=O)c2c1ccc1c2CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUIHARLRBGHPEA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.971 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.925 |
| Synonyms | isocryptotanshinone |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1ccC(=O)C2=C1CCO2 |
| Compound Name | Isocryptotanshinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.563087381818182 |
| Inchi | InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3 |
| Smiles | CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all