(3S,6R,7R)-6,11-dihydroxy-6-(hydroxymethyl)-18-methoxy-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
PubChem CID: 11187889
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| Compound Synonyms | CHEMBL192424 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,6R,7R)-6,11-dihydroxy-6-(hydroxymethyl)-18-methoxy-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H16O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVWDBIOBFVCYRC-IPMKNSEASA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.116 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.927 |
| Compound Name | (3S,6R,7R)-6,11-dihydroxy-6-(hydroxymethyl)-18-methoxy-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.319943503703704 |
| Inchi | InChI=1S/C19H16O8/c1-24-10-4-2-3-8-14(22)12-9(21)5-11-13(16(12)27-15(8)10)17-18(26-11)19(23,6-20)7-25-17/h2-5,17-18,20-21,23H,6-7H2,1H3/t17-,18+,19+/m0/s1 |
| Smiles | COC1=CC=CC2=C1OC3=C(C2=O)C(=CC4=C3[C@H]5[C@@H](O4)[C@](CO5)(CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients