Clerodin
PubChem CID: 442014
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Clerodin, CHEBI:67461, [(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate, 464-71-1, {(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate, ((1R,4AR,5S,6R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro(naphthalene-1,2'-oxirane)-8a-yl)methyl acetic acid, ((1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-((2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro(2,3-b)furan-2-yl)octahydro-8aH-spiro(naphthalene-1,2'-oxiran)-8a-yl)methyl acetate, ((4R,4aR,5S,7R,8S,8aR)-8-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-5-acetyloxy-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate, [(1R,4AR,5S,6R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetic acid, CHEMBL2269422, SCHEMBL21646206, DTXSID40963564, Clerodin, >=90% (LC/MS-ELSD), NCGC00347625-02, C09075, Q27104944, [8-(Acetyloxy)-5,6-dimethyl-5-(2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl)octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6CCC[C@]%10CO3)))))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Furofurans |
| Scaffold Graph Node Level | C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O7 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNIWQELMLPUFOS-NVSXQWMQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.383 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.724 |
| Synonyms | clerodin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)CO1 |
| Compound Name | Clerodin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.116279800000001 |
| Inchi | InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| 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 Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Glandulosum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Clerodendrum Phlomidis (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Clerodendrum Volubile (Plant) Rel Props:Reference:ISBN:9788172361150 - 6. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114