Decaturin B
PubChem CID: 10896433
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| Compound Synonyms | decaturin B, (1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one, (1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro(13-oxatetracyclo(10.2.2.01,10.02,7)hexadec-4-ene-6,2'-3H-furo(3,2-c)pyran)-4'-one, CHEMBL517512 |
|---|---|
| Topological Polar Surface Area | 98.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H35NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWFKYYSBMIGIGV-SCBNGLQJSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.348 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.295 |
| Compound Name | Decaturin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 505.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7220882000000017 |
| Inchi | InChI=1S/C30H35NO6/c1-17-7-8-22-27(4,10-9-21-26(2,3)29(34)12-11-28(21,22)16-35-29)30(17)24(32)23-20(37-30)14-19(36-25(23)33)18-6-5-13-31-15-18/h5-7,13-15,21-22,24,32,34H,8-12,16H2,1-4H3/t21-,22-,24-,27+,28+,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@@H]6[C@]27CC[C@@](C6(C)C)(OC7)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients