Ziziphin
PubChem CID: 441957
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| Compound Synonyms | Ziziphin, 73667-51-3, [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate, C08991, ((2S,3R,4R,5S,6S)-3-acetyloxy-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-((2S,3R,4R,5S)-3,4-dihydroxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo(18.2.1.01,14.02,11.05,10.015,20)tricosan-16-yl)oxy)-5-hydroxy-6-methyloxan-4-yl) acetate, (2S,3S,4R,5S,6S)-4-(Acetyloxy)-2-(((1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-(((2R,3R,4S,5R)-3,4-dihydroxy-5-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo(18.2.1.0,.0,.0,.0,)tricosan-16-yl)oxy)-5-hydroxy-6-methyloxan-3-yl acetic acid, (2S,3S,4R,5S,6S)-4-(Acetyloxy)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-3-yl acetic acid, SCHEMBL350002, CHEBI:10120, DTXCID001334228, Q2363204 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6C(CC7CCCCC7)CCCC67CCC54C7)C3)CC2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=C[C@@H]O[C@@]OC[C@@]C5)[C@@H][C@H]6[C@@]C%10)C)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)C))))OC=O)C))))O))))))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))))))))))))))))))))C |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6C(OC7CCCCO7)CCOC67CC54CO7)C3)OC2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H80O18 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6C(OC7CCCCO7)CCOC67CC54CO7)C3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPFBVQWRJFUDBB-FYBFSNJASA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -4.751 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.726 |
| Synonyms | ziziphin |
| Functional Groups | CC(=O)OC, CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | Ziziphin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 980.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 980.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 981.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.528334600000005 |
| Inchi | InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O |
| Nring | 9.0 |
| 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 Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients