Alisol C
PubChem CID: 101306923
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| Compound Synonyms | Alisol C, 30489-27-1, (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione, (8alpha,9beta,14beta,23S,24R)-11beta,23-Dihydroxy-24,25-epoxy-5alpha-dammar-13(17)-ene-3,16-dione, DTXSID401318725, HY-N6570, AKOS040760261, FS-7798, DA-70699 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(CCCC4CC4)C(C)CC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Fusidane triterpenoids |
| Deep Smiles | O[C@H]CC=C[C@@H]C[C@@H][C@H]OC3C)C))))O)))C))C=O)C[C@@]5[C@@][C@@H]9[C@@]C)CCC=O)C[C@@H]6CC%10)))C)C)))))))C))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(CCCC4CO4)C(O)CC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CC(=O)C(CCCC5CO5)=C4CCC23)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DORJGGFFCMZTHW-KXVAGGRESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.564 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.491 |
| Synonyms | alisol c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1(C)O[C@@H]1C, CC1=C(C)C(=O)CC1, CO |
| Compound Name | Alisol C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.056796600000002 |
| Inchi | InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:npass_chem_all