Julibroside J1
PubChem CID: 6449968
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| Compound Synonyms | Julibroside J1, 175602-94-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 762.0 |
| Hydrogen Bond Donor Count | 26.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCC1CCCCC1)CC1CCC(CCCCCCC(C)CC2CCC3C4CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)CC6CCC5C4CCC3(C(C)CC3CCCCC3CC3CCC(CC4CCCC4)C(CC4CCCCC4)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@]C[C@H]OC=O)/C=C/CC[C@]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))OC=O)/C=C/CC[C@@]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))C=C))C)))))/C)))))))))C=C))C)))))/CO)))))CC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO |
| Heavy Atom Count | 150.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCCCCOC1CCCCO1)OC1CCC(OCCCCCC(O)OC2CCC3C4CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC3(C(O)OC3OCCCC3OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4630.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 54.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C101H160O49 |
| Scaffold Graph Node Bond Level | O=C(C=CCCCOC1CCCCO1)OC1CCC(OCCCC=CC(=O)OC2CCC3C4=CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC3(C(=O)OC3OCCCC3OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXNQBJVYRRDDOL-JHSBMFLSSA-N |
| Fcsp3 | 0.8712871287128713 |
| Logs | -2.259 |
| Rotatable Bond Count | 38.0 |
| Logd | 0.885 |
| Synonyms | julibroside j1 |
| Functional Groups | C/C=C(C)C(=O)OC, C=CC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O |
| Compound Name | Julibroside J1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2158.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2157.0 |
| Hydrogen Bond Acceptor Count | 49.0 |
| Molecular Weight | 2158.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 54.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.092920399999993 |
| Inchi | InChI=1S/C101H160O49/c1-16-96(11,149-89-74(125)65(116)58(109)41(4)134-89)26-18-20-40(3)82(128)143-77-42(5)136-90(75(126)69(77)120)150-97(12,17-2)27-19-21-44(33-102)83(129)141-57-32-101(93(130)148-92-81(68(119)62(113)50(35-104)139-92)147-88-76(127)79(145-87-73(124)66(117)61(112)49(34-103)137-87)78(43(6)135-88)144-86-71(122)63(114)51(36-105)138-86)46(30-94(57,7)8)45-22-23-54-98(13)28-25-56(95(9,10)53(98)24-29-99(54,14)100(45,15)31-55(101)108)142-85-72(123)67(118)64(115)52(140-85)39-133-91-80(60(111)48(107)38-132-91)146-84-70(121)59(110)47(106)37-131-84/h16-17,20-22,41-43,46-81,84-92,102-127H,1-2,18-19,23-39H2,3-15H3/b40-20+,44-21+/t41-,42-,43+,46+,47-,48+,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96+,97-,98+,99-,100-,101-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O |
| Nring | 14.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all