Bharangin
PubChem CID: 194464
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| Compound Synonyms | Bharangin, 72711-84-3, (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-4-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-5,14-dione, Benzo(5,6)cyclohepta(1,2-b)pyran-2,9-dione, 3,4,11,11a-tetrahydro-10-hydroxy-4,4,11a-trimethyl-8-(1-methylethyl)-, (S)-, (11aS)-10-hydroxy-4,4,11a-trimethyl-8-propan-2-yl-3,11-dihydrobenzo(3,4)cyclohepta(3,5-b)pyran-2,9-dione, (11aS)-10-hydroxy-4,4,11a-trimethyl-8-propan-2-yl-3,11-dihydrobenzo[3,4]cyclohepta[3,5-b]pyran-2,9-dione, (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-4-oxatricyclo(9.4.0.03,8)pentadeca-1(15),8,10,12-tetraene-5,14-dione, CHEMBL1807756, DTXSID00993529, AKOS040747960, 10-Hydroxy-4,4,11a-trimethyl-8-(propan-2-yl)-3,4,11,11a-tetrahydrobenzo[5,6]cyclohepta[1,2-b]pyran-2,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC(C)CC3CC2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | O=CCCC)C)C=CC=CC=CO)C=O)C=C6)CC)C)))))C[C@@]7O%11)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC(O)OC3CC2C1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-4-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-5,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3CCC(=O)OC3CC2=C1 |
| Inchi Key | HMJSIJZITOCLAD-FQEVSTJZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bharangin, quinonemethide (bharangin) |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=CC=C2C=C(C)C(=O)C(O)=C2CC1 |
| Compound Name | Bharangin |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| 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 |
| Inchi | InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-16(21)24-20(15,5)9-14(12)18(23)17(13)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m0/s1 |
| Smiles | CC(C)C1=CC2=CC=C3[C@](CC2=C(C1=O)O)(OC(=O)CC3(C)C)C |
| 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 Premna Herbacea (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114