Costatolide
PubChem CID: 461128
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Costatolide, (-)-Calanolide B, Costatolide (Calophyllum), 909-14-8, NSC 661122, CHEBI:65553, CHEMBL7187, (+)-(10S,11R,12S)-10,11-trans-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, (10S,11R,12S)-11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, (10S,11R,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one, 2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one,11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-,(10S,11R,12S)-, (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one, (2S)-4-chloro-2-((Z)-1-chloroprop-1-en-2-yl)-5-methyl-2,3-dihydropyran-6-one, (2S)-4-chloro-2-[(Z)-1-chloroprop-1-en-2-yl]-5-methyl-2,3-dihydropyran-6-one, (+)-(10S,11R,12S)-10,11-trans-Dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, (10S,11R,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-dipyrano(2,3-f:2',3'-h)chromen-2-one, (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),5,8(13),11-pentaen-4-one, 2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one,11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-,(10S,11R,12S)-, SCHEMBL8927756, DTXSID50920087, NIDRYBLTWYFCFV-PZROIBLQSA-N, BDBM50050431, Q27134006, (10S,11R,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-6H,10H-dipyrano[2,3-f, 2'',3''-h]chromen-2-one, 12-Hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIDRYBLTWYFCFV-PZROIBLQSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.452 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.38 |
| Compound Name | Costatolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.263333074074074 |
| Inchi | InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1 |
| Smiles | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients