(1S,3R,5S,7R,8S)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-3-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]adamantane-2,4,9-trione
PubChem CID: 163007238
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,5S,7R,8S)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-3-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]adamantane-2,4,9-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Is Pains | True |
| Molecular Formula | C38H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZEUWVRPGGVSMR-NRSGPQQKSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (1S,3R,5S,7R,8S)-1-(3,4-dihydroxybenzoyl)-6,6-dimethyl-5-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-3-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]adamantane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.345 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 600.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.78924429090909 |
| Inchi | InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h11,13-15,17-18,26-28,39-40H,7,12,16,19-20H2,1-6,8-10H3/t26-,27-,28+,36+,37-,38-/m0/s1 |
| Smiles | CC(=CC[C@@H](C[C@]12C[C@@H]3[C@@H]([C@](C1=O)(C(=O)[C@](C2=O)(C3(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)C=C(C)C)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients