Neoprotosappanin
PubChem CID: 11353625
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| Compound Synonyms | Neoprotosappanin, (6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol, (6aS,11bR)-2-((6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno(2,1-c)chromen-7-yl)-7,11b-dihydro-6H-indeno(2,1-c)chromene-3,6a,9,10-tetrol |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVMSBSYDAWOPNJ-UNKWROQRSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.075 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.116 |
| Compound Name | Neoprotosappanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.391167142857146 |
| Inchi | InChI=1S/C32H26O10/c33-14-1-2-15-26(4-14)42-12-32(40)29(15)17-7-24(37)25(38)8-18(17)30(32)19-5-20-27(9-21(19)34)41-11-31(39)10-13-3-22(35)23(36)6-16(13)28(20)31/h1-9,28-30,33-40H,10-12H2/t28-,29+,30+,31-,32-/m1/s1 |
| Smiles | C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=C(C(=C4)O)[C@@H]5C6=CC(=C(C=C6[C@H]7[C@@]5(COC8=C7C=CC(=C8)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients