(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 25016665
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL467981 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a., P08183 |
| Iupac Name | (3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDINJVUVNVFMKX-NGPVLLJVSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.947 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.803 |
| Compound Name | (3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.370207400000001 |
| Inchi | InChI=1S/C30H50O3/c1-19(10-9-14-26(2,3)33)20-13-15-30(8)25-23(31)18-22-21(11-12-24(32)27(22,4)5)28(25,6)16-17-29(20,30)7/h9,14,18-21,23-25,31-33H,10-13,15-17H2,1-8H3/b14-9+/t19-,20-,21-,23+,24+,25-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Momordica Balsamina (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Momordica Cymbalaria (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Reference: