(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-methyl 3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate
PubChem CID: 11799085
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| Compound Synonyms | CHEMBL236075, BDBM50241263, methyl ester of 11-keto-beta-boswellic acid, (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-methyl 3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a., P48147 |
| Iupac Name | methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT1591 |
| Xlogp | 7.5 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNUYJHVYFWSWMF-ZVGHZZMRSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.669 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.746 |
| Compound Name | (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-methyl 3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.457170200000002 |
| Inchi | InChI=1S/C31H48O4/c1-18-9-12-27(3)15-16-29(5)20(24(27)19(18)2)17-21(32)25-28(4)13-11-23(33)31(7,26(34)35-8)22(28)10-14-30(25,29)6/h17-19,22-25,33H,9-16H2,1-8H3/t18-,19+,22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)OC)O)C)C)[C@@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boswellia Frereana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Boswellia Thurifera (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Reference: