(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
PubChem CID: 90644330
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3289105, BDBM50019152 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | O14684, n.a., P05979, P35354 |
| Iupac Name | (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT956 |
| Xlogp | 9.1 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYJYXELDYSTZFI-SZTSEJDOSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.129 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.987 |
| Compound Name | (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.291508200000003 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)19-10-13-26(3)16-17-28(5)20(24(19)26)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,26+,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Spp (Plant) Rel Props:Source_db:cmaup_ingredients