Podototarin
PubChem CID: 5320650
Connections displayed (default: 10).
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| Compound Synonyms | Podototarin, Spectrum_001086, SpecPlus_000128, Spectrum3_001318, Spectrum4_001210, Spectrum5_001703, BSPBio_003015, KBioGR_001620, KBioSS_001566, SPECTRUM100286, DivK1c_006224, KBio1_001168, KBio2_001566, KBio2_004134, KBio2_006702, KBio3_002235, CCG-40098, SDCCGMLS-0066305.P001, NCGC00178345-01, SR-05000002756, SR-05000002756-1 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 13.1 |
| Molecular Formula | C40H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFUVOURUUJLQSB-QFFMKFBWSA-N |
| Fcsp3 | 0.7 |
| Logs | -6.418 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.297 |
| Compound Name | Podototarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 570.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.664920971428574 |
| Inchi | InChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1 |
| Smiles | CC(C)C1=C(C(=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)C4=CC5=C(CCC6[C@@]5(CCCC6(C)C)C)C(=C4O)C(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podophyllum Emodii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients