[(1S)-2-[(1S,2S,4R,4aR,5S,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
PubChem CID: 101370736
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC3C2CCCC32CC2)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CCCC=O)O[C@H]C=CC=O)OC5)))))C[C@@]C)[C@@H]C)C[C@H][C@@][C@@H]6CCC[C@@]6CO3)))))OC=O)C)))))COC=O)C)))))OC=O)C)))))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CC(CCC2CCCC3C2CCCC32CO2)CO1 |
| Classyfire Subclass | Pentacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S)-2-[(1S,2S,4R,4aR,5S,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H44O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCC2CCCC3C2CCCC32CO2)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPFTWOXTEMZXOG-TZSZWNSHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.215 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.723 |
| Synonyms | ajugamacrin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, COC(C)=O, C[C@]1(C)CO1 |
| Compound Name | [(1S)-2-[(1S,2S,4R,4aR,5S,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 592.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.480628400000002 |
| Inchi | InChI=1S/C31H44O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h12,17-18,23-25,27H,8-11,13-16H2,1-7H3/t17?,18-,23?,24-,25+,27+,29-,30+,31+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H](C[C@]1([C@H](C[C@H]([C@@]2([C@@H]1C(CC[C@@]23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Macrosperma (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Ajuga Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all