Holothurin A
PubChem CID: 23675050
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| Compound Synonyms | Holothurin A, 38-26-6, 1EV65QT62C, UNII-1EV65QT62C, DTXSID601018905, 11-keto-boswellic Acid, Lanost-9(11)-en-18-oic acid, 22,25-epoxy-12,17,20-trihydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-, gamma-lactone, monosodium salt, (3-beta,12-alpha,22S)-, SCHEMBL241238, DTXCID101476920, HY-118925, Q27252335 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 416.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCC5CC(CC6CCCCC6CC6CCC(CC7CCCC(CC8CCCCC8)C7)CC6)CCC5C4CCC123 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]C)O[C@H][C@@H][C@H]6O))O))O[C@H][C@@H]OC[C@H][C@@H]6O))OS=O)=O)[O-]))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=C[C@H]O)[C@@][C@@]6C)CC[C@]5O)[C@]OC8=O)))C)[C@@H]CCCO5)C)C))))))))))))))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))OC)))O)))))))O.[Na+] |
| Heavy Atom Count | 83.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCCO2)C2CCC3C4CCC5CC(OC6OCCCC6OC6CCC(OC7CC(OC8CCCCO8)CCO7)CO6)CCC5C4CCC132 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2490.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | sodium, [(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H85NaO27S |
| Scaffold Graph Node Bond Level | O=C1OC(C2CCCO2)C2CCC3C4CCC5CC(OC6OCCCC6OC6CCC(OC7CC(OC8CCCCO8)CCO7)CO6)CCC5C4=CCC132 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXDQPKMJSMCBEY-VOFJYVFSSA-M |
| Fcsp3 | 0.9444444444444444 |
| Logs | -2.79 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.069 |
| Synonyms | 11-keto-boswellic acid |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)=O, COS(=O)(=O)[O-], CO[C@@H](C)OC, CO[C@H](C)OC, [Na+] |
| Compound Name | Holothurin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.49 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1220.49 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1221.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5, /h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69), /q, +1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-, /m1./s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H]([C@@]67[C@]5(CC[C@@]6([C@](OC7=O)(C)[C@@H]8CCC(O8)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O.[Na+] |
| Nring | 10.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boswellia Serrata (Plant) Rel Props:Reference:ISBN:9788172360481