Alisol A
PubChem CID: 15558616
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| Compound Synonyms | Alisol A, 19885-10-0, Dammar-13(17)-en-3-one, 11,23,24,25-tetrahydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)-, (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one, Alisol-A, AlisolA, (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-((2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-3-one, MFCD09953906, Alisol A (Standard), CHEMBL467814, HY-N0853R, DTXSID10941738, HY-N0853, BDBM50130907, s9277, AKOS037514543, CCG-269618, CS-3647, AC-35101, BS-15882, DA-60914, FA145206, 11,23,24,25-Tetrahydroxydammar-13(17)-en-3-one, Q63408699, (3AR,3BS,5AR,9AS,9BS,10S)-10-HYDROXY-3A,3B,6,6,9A-PENTAMETHYL-1-[(2R,4S,5R)-4,5,6-TRIHYDROXY-6-METHYLHEPTAN-2-YL]-2H,3H,4H,5H,5AH,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE, (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(1R,3S,4R)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Fusidane triterpenoids |
| Deep Smiles | O[C@H][C@H]CO)C)C))O))C[C@H]C=CC[C@H]O)[C@@H][C@][C@]6CC9))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | O00748, Q96RI1 |
| Iupac Name | (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT203, NPT540 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC=C4CCC23)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNOSJVWYGXOFRP-UNPOXIGHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -3.94 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.306 |
| Synonyms | alisol a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O, CO |
| Compound Name | Alisol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| 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 | -4.971695000000002 |
| Inchi | InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)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