Crotonkinensin A
PubChem CID: 44605338
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| Compound Synonyms | CROTONKINENSIN A, (1S,2S,5S,8R,9S,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo(7.6.1.12,5.02,8.010,14)heptadec-10(14)-ene-3,11-dione, (1S,2S,5S,8R,9S,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10(14)-ene-3,11-dione, CHEMBL1080028, 7alpha,10alpha-epoxy-14beta-hydroxygrayanane-1(5),16(17)-dien-2,15-dione, 1193641-51-8 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5S,8R,9S,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10(14)-ene-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJXXHOYVYOQSOU-KTGBWCAVSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.509 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.114 |
| Compound Name | Crotonkinensin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4305296000000007 |
| Inchi | InChI=1S/C20H24O4/c1-9-10-5-6-13-19(4)15-11(18(2,3)8-12(15)21)7-14(24-19)20(13,16(9)22)17(10)23/h10,13-14,17,23H,1,5-8H2,2-4H3/t10-,13-,14-,17+,19-,20-/m0/s1 |
| Smiles | C[C@@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](O1)CC5=C2C(=O)CC5(C)C)C(=O)C4=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients