(3R,4S)-4-[(1R,4aS,4bR,6aR,8S,10aS,10bR,11R)-8,11-dihydroxy-4a,4b,7,7,10a-pentamethyl-2-methylidene-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-1-yl]-3-methylpentanoic acid
PubChem CID: 162865526
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4S)-4-[(1R,4aS,4bR,6aR,8S,10aS,10bR,11R)-8,11-dihydroxy-4a,4b,7,7,10a-pentamethyl-2-methylidene-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMGSEVAYFBXTAT-HIJBBBDESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.117 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.635 |
| Compound Name | (3R,4S)-4-[(1R,4aS,4bR,6aR,8S,10aS,10bR,11R)-8,11-dihydroxy-4a,4b,7,7,10a-pentamethyl-2-methylidene-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3120020000000014 |
| Inchi | InChI=1S/C30H48O4/c1-17-9-13-29(7)20(25(17)19(3)18(2)15-24(33)34)16-21(31)26-28(6)12-11-23(32)27(4,5)22(28)10-14-30(26,29)8/h16,18-19,21-23,25-26,31-32H,1,9-15H2,2-8H3,(H,33,34)/t18-,19+,21-,22+,23+,25+,26-,28+,29-,30-/m1/s1 |
| Smiles | C[C@H](CC(=O)O)[C@H](C)[C@@H]1C(=C)CC[C@@]2(C1=C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients