borapetoside A
PubChem CID: 21636215
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| Compound Synonyms | borapetoside A, 100202-29-7, SCHEMBL227570, CHEMBL1097583, (1S,2S,4S,7R,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione, [3S,5aalpha,6aalpha,10bbeta,(+)]-9alpha-(3-Furanyl)-3alpha-(beta-D-glucopyranosyloxy)dodecahydro-3abeta-hydroxy-10aalpha,10cbeta-dim |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC1CC(C)C3C(CC4CCCCC4)CCC2C13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@@H][C@@][C@@]6O)C=O)O[C@H]5C[C@@H][C@@]9C)C[C@H]OC6=O)))cccoc5))))))))))))))C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC1OC(O)C3C(OC4CCCCO4)CCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,7R,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O12 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3C(OC4CCCCO4)CCC2C13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCXIISSOWSXMCD-MZYRCUENSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.549 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.692 |
| Synonyms | borapetoside a |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | borapetoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.829653621052634 |
| Inchi | InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13-,14+,15-,16-,17-,18+,19-,20+,22-,24+,25-,26-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1C[C@H]3[C@@]4([C@H]2CC[C@@H]([C@@]4(C(=O)O3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C6=COC=C6 |
| Nring | 6.0 |
| 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 Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all