Tenacissoside B
PubChem CID: 102186879
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| Compound Synonyms | Tenacissoside B, 107424-13-5, [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate, ((1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-((2R,4R,5R,6R)-5-((2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-7,11-dimethyl-8-((E)-2-methylbut-2-enoyl)oxy-2-oxapentacyclo(8.8.0.01,3.03,7.011,16)octadecan-9-yl) (E)-2-methylbut-2-enoate, HY-N13122 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC67CC68CCCC8CCC57)C4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]OC=O)/C=C/C))/C))))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))C |
| Heavy Atom Count | 70.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H78O19 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC67OC68CCCC8CCC57)C4)OC3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDMTZOJCBRPKNH-GIJSANPGSA-N |
| Fcsp3 | 0.8627450980392157 |
| Logs | -4.126 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.968 |
| Synonyms | tenacissoside b |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC |
| Compound Name | Tenacissoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 994.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 994.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 995.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.642429200000004 |
| Inchi | InChI=1S/C51H78O19/c1-12-23(3)44(58)66-41-42-48(8)17-15-29(20-28(48)14-18-50(42)51(70-50)19-16-30(25(5)53)49(51,9)43(41)69-45(59)24(4)13-2)64-33-21-31(60-10)38(26(6)62-33)67-47-37(57)40(61-11)39(27(7)63-47)68-46-36(56)35(55)34(54)32(22-52)65-46/h12-13,26-43,46-47,52,54-57H,14-22H2,1-11H3/b23-12+,24-13+/t26-,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,46+,47+,48+,49+,50+,51-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Hatonii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Marsdenia Roylei (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Marsdenia Tinctoria (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Marsdenia Tirunelvelica (Plant) Rel Props:Reference: