Cichoridiol
PubChem CID: 24878961
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| Compound Synonyms | Cichoridiol, 1011717-97-7, Urs-20(30)-ene-3,21-diol, (3beta,21alpha)-, 18alpha,19beta-20(30)-taraxasten-3beta,21alpha-diol, (3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,10-diol, CHEMBL466142 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRSGFKGWKATOQT-KDQNFVFXSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.029 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.228 |
| Compound Name | Cichoridiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.517813600000002 |
| Inchi | InChI=1S/C30H50O2/c1-18-19(2)25-20-9-10-23-28(6)13-12-24(32)26(3,4)22(28)11-14-30(23,8)29(20,7)16-15-27(25,5)17-21(18)31/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24-,25+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C[C@H](C1=C)O)C)C)C)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all