(1S,12S)-16-[[(6aS,11aS)-6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol
PubChem CID: 49871045
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S)-16-[[(6aS,11aS)-6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C32H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDELMOQKCQPGDI-GASGPIRDSA-N |
| Fcsp3 | 0.25 |
| Logs | -8.155 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.542 |
| Compound Name | (1S,12S)-16-[[(6aS,11aS)-6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.172767942857144 |
| Inchi | InChI=1S/C32H24O10/c1-35-16-4-7-21-25(8-16)41-29-19-5-2-17(9-23(19)36-13-31(21,29)33)40-18-3-6-20-24(10-18)37-14-32(34)22-11-27-28(39-15-38-27)12-26(22)42-30(20)32/h2-12,29-30,33-34H,13-15H2,1H3/t29-,30-,31+,32+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@@]3(COC4=C([C@@H]3O2)C=CC(=C4)OC5=CC6=C(C=C5)[C@H]7[C@@](CO6)(C8=CC9=C(C=C8O7)OCO9)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients