(4S,6aR,6bR,8aS,12aR,14bR)-8a-[(2S,5R,6S)-3-[(2S,5R)-5-[(2S)-3,4-dihydroxy-5-[(2R,5S,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-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S)-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
PubChem CID: 44202127
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| Compound Synonyms | MLS002473279, HMS2220I17, SMR001397367 |
|---|---|
| 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)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COcccccc6))/C=CC=O)O[C@H][C@H]C)O[C@H]CC6O))O[C@@H]OCC)[C@@H]CC6O))O))O[C@@H]OCCCC6O))O))O[C@H]O[C@H]CO))[C@H]CC6O))O))O)))))))))))))))))OC=O)[C@@]CC[C@@]C=CCC[C@@]6C)CCC[C@]6C)CCC[C@@]6C)C=O)O)))O[C@@H]OCCO))C[C@@H][C@H]6O))O))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)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2910.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (4S,6aR,6bR,8aS,12aR,14bR)-8a-[(2S,5R,6S)-3-[(2S,5R)-5-[(2S)-3,4-dihydroxy-5-[(2R,5S,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-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S)-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C69H102O31 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVWWKTQCICTOAX-LNELGMOQSA-N |
| Fcsp3 | 0.8115942028985508 |
| Logs | -2.623 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.842 |
| Synonyms | senegasaponin b, senegasaponins b |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@@H](OC)OC(C)=O, c/C=CC(=O)OC, cOC |
| Compound Name | (4S,6aR,6bR,8aS,12aR,14bR)-8a-[(2S,5R,6S)-3-[(2S,5R)-5-[(2S)-3,4-dihydroxy-5-[(2R,5S,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-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S)-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 |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -6.986772800000006 |
| Inchi | InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)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(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,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(C([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC(C([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H](C(C(O7)CO)O)O)O)O)C)C)[C@H]2CC(CC3)(C)C)CO)O[C@H]8C(C([C@H](C(O8)C)O[C@H]9C(C(C(CO9)O[C@@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)OC(=O)/C=C\C1=CC=C(C=C1)OC |
| Nring | 11.0 |
| 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 Chinensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all