Ohioensin C
PubChem CID: 11740841
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| Compound Synonyms | ohioensin C, CHEMBL465069, (1R,15S,23S)-6,11-dihydroxy-9-methoxy-22-oxahexacyclo(10.10.2.02,7.08,24.015,23.016,21)tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one, (1R,15S,23S)-6,11-dihydroxy-9-methoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one, BDBM50374278 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031, n.a. |
| Iupac Name | (1R,15S,23S)-6,11-dihydroxy-9-methoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.0 |
| Molecular Formula | C24H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVFNSNHXUYAPTP-VVTWNTARSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -5.616 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.443 |
| Compound Name | Ohioensin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.149008944827587 |
| Inchi | InChI=1S/C24H18O5/c1-28-18-10-16(27)21-15(26)9-13-11-5-2-3-8-17(11)29-24-12-6-4-7-14(25)19(12)22(18)23(21)20(13)24/h2-8,10,13,20,24-25,27H,9H2,1H3/t13-,20+,24+/m1/s1 |
| Smiles | COC1=C2C3=C(C(=O)C[C@H]4[C@@H]3[C@H](C5=C2C(=CC=C5)O)OC6=CC=CC=C46)C(=C1)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polytrichastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polytrichum Ohioense (Plant) Rel Props:Source_db:npass_chem_all