(10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
PubChem CID: 13846690
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| Compound Synonyms | (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol, (7S)-3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-7-methanol, Protosappanin B (Standard), HY-N0800R, HY-N0800, AKOS037514801, CCG-267510, AC-34940, DB-344803, CS-0009806, S9243 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Deep Smiles | OC[C@]O)COcccO)ccc6-ccC%12)ccO)cc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCOC1CCCCC12 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCOc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRTYTQTVJQUCEP-INIZCTEOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.527 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.596 |
| Synonyms | protosappanin b |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| 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 |
| Esol | -2.6942839636363636 |
| Inchi | InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2/t16-/m0/s1 |
| Smiles | C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all