senegin II
PubChem CID: 11953920
Connections displayed (default: 10).
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| Compound Synonyms | Senegin II, E,Z-senegin II, 34366-31-9, CHEBI:9110, 3-O-beta-D-glucopyranosylpresenegenin-28-O-(beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl)-beta-D-fucopyranoside, 3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranoside, beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-(3-(3,4-dimethoxyphenyl)prop-2-enoyl)-1-O-((2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl)-beta-D-galactopyranose, beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose, C08978, DTXSID101318364, Q27089376, beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[3beta-(beta-D-glucopyranosyloxy)-2beta,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 495.0 |
| 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 | OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O))O))O[C@H][C@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))OC=O)/C=C/cccccc6)OC)))OC)))))))))))C)))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[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))[C@@H]6CCCC%10))C)C)))))CO)))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 102.0 |
| 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 | 2980.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,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-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C70H104O32 |
| 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 | MNXFXXWQAAMVMW-JEIATDTDSA-N |
| Fcsp3 | 0.8142857142857143 |
| Logs | -4.18 |
| Rotatable Bond Count | 21.0 |
| Logd | 2.927 |
| Synonyms | senegin 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 | senegin II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1456.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1456.65 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1457.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.0871634117647115 |
| Inchi | InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C=C9)OC)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 |
| Nring | 3.0 |
| 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 Delphinium Vestitum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all