(11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one
PubChem CID: 162951015
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C30H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDTLFNOHFIIPHR-HHHXNRCGSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.712 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.488 |
| Compound Name | (11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.327115685714286 |
| Inchi | InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1CC=C(C)C)[C@H](C3=C(C2=O)C(=C4C=CC(OC4=C3CC=C(C)C)(C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients