5-Hydroxy-3-[8-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]dibenzo-p-dioxin-2-yl]-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
PubChem CID: 163037466
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-[8-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]dibenzo-p-dioxin-2-yl]-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C50H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVGXKIINWDVATK-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -0.539 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.278 |
| Compound Name | 5-Hydroxy-3-[8-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]dibenzo-p-dioxin-2-yl]-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 804.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 804.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.185697066666664 |
| Inchi | InChI=1S/C50H44O10/c1-25(2)9-13-29-41(51)39-43(53)33(23-55-47(39)31-17-19-49(5,6)59-45(29)31)27-11-15-35-37(21-27)58-38-22-28(12-16-36(38)57-35)34-24-56-48-32-18-20-50(7,8)60-46(32)30(14-10-26(3)4)42(52)40(48)44(34)54/h9-12,15-24,51-52H,13-14H2,1-8H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC5=C(C=C4)OC6=C(O5)C=C(C=C6)C7=COC8=C9C=CC(OC9=C(C(=C8C7=O)O)CC=C(C)C)(C)C)C=CC(O2)(C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients