Desmethoxysenegin II
PubChem CID: 44566677
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| Compound Synonyms | Desmethoxysenegin II, CHEMBL509317 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 486.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CC(CC6CCCCC6)CCC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))[C@H]6CCCC%10))C)C)))))CO |
| Heavy Atom Count | 100.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2910.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C69H102O31 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 |
| Inchi Key | XZXCGZPYWXZADL-MNTBZWSXSA-N |
| Rotatable Bond Count | 20.0 |
| Synonyms | desmethoxysenegin iis |
| Functional Groups | CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cOC |
| Compound Name | Desmethoxysenegin II |
| Exact Mass | 1426.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1426.64 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1427.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C69H102O31/c1-29-53(98-57-48(80)44(76)38(27-90-57)96-60-50(82)46(78)43(75)37(26-71)95-60)47(79)51(83)58(91-29)99-55-52(84)54(97-41(73)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(93-59-49(81)45(77)42(74)36(25-70)94-59)56(85)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-72,74-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34+,35-,36+,37+,38+,39+,40+,42+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59+,60-,61-,65+,66+,67-,68-,69-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9214731