Cynauricuoside A
PubChem CID: 44566384
Connections displayed (default: 10).
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| Compound Synonyms | CYNAURICUOSIDE A, CHEMBL503873 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 314.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CC2C3CCC(CC4CCC(CCCC5CCC(CCCC6CCC(CCCC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3CCC2C2CCCC12 |
| Deep Smiles | CO[C@H]C[C@H]COC[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/cccccc6))))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C)))))))))))))O[C@H][C@H]6COC[C@H]C[C@H]OC))[C@@H][C@H]O6)C))COC[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@H]O[C@@H]CO))[C@@H][C@H][C@@H]6O))O))O)))))))))))))))))))))C |
| Heavy Atom Count | 94.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CC2C3CCC(OC4CCC(COCC5CCC(COCC6CCC(COCC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3CCC2C2CCCC12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[[(2R,4S,5R,6S)-4-methoxy-5-[[(2R,4S,5R,6R)-4-methoxy-5-[[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxymethyl]-6-methyloxan-2-yl]methoxymethyl]-6-methyloxan-2-yl]methoxymethyl]-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C70H108O24 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CC2C3CCC(OC4CCC(COCC5CCC(COCC6CCC(COCC7CCC(OC8CCCCO8)CO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQKKKNBCAVRSLP-FCTLULCYSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -4.599 |
| Rotatable Bond Count | 26.0 |
| Logd | 3.092 |
| Synonyms | cynauricuoside a |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC, c/C=C/C(=O)OC |
| Compound Name | Cynauricuoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1332.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1332.72 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1333.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.109116042553184 |
| Inchi | InChI=1S/C70H108O24/c1-38-49(35-84-32-46-26-53(81-9)50(39(2)87-46)36-86-34-48-28-55(83-11)64(41(4)89-48)94-65-63(76)62(75)61(74)56(31-71)92-65)52(80-8)27-47(88-38)33-85-37-51-40(3)90-60(29-54(51)82-10)91-45-20-21-66(6)44(25-45)19-22-69(78)57(66)30-58(93-59(73)18-17-43-15-13-12-14-16-43)67(7)68(77,42(5)72)23-24-70(67,69)79/h12-19,38-41,45-58,60-65,71,74-79H,20-37H2,1-11H3/b18-17+/t38-,39+,40+,41-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56-,57+,58+,60-,61-,62+,63-,64-,65+,66-,67+,68+,69-,70+/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)COC[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)COC[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C/C8=CC=CC=C8)C)C)C)OC)COC[C@H]9C[C@H]([C@H]([C@@H](O9)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients