[(3S,8R,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
PubChem CID: 5458900
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| Compound Synonyms | DREGEOSIDE AP1, NSC375874 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | COCCCO[C@H]CC[C@]C=CC[C@@H]C6[C@H]OC=O)C)))[C@@H]OC=O)CCC)C)))))[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))O)))))))))))))))))C |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8R,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H90O20 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | DNBGHHQKCVFJFT-KTWCSBCSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | dregeoside ap1 |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO, COC, COC(C)OC |
| Compound Name | [(3S,8R,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate |
| Exact Mass | 1082.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1082.6 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 1083.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H90O20/c1-26(2)21-40(59)73-52-50(71-32(8)58)44-36(56(62)20-18-35(27(3)57)55(52,56)10)16-15-33-22-34(17-19-54(33,44)9)72-41-23-37(63-11)47(29(5)67-41)74-42-24-38(64-12)48(30(6)68-42)75-43-25-39(65-13)49(31(7)69-43)76-53-46(61)51(66-14)45(60)28(4)70-53/h15,26,28-31,34-39,41-53,60-62H,16-25H2,1-14H3/t28?,29?,30?,31?,34-,35+,36+,37?,38?,39?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50-,51?,52+,53?,54-,55-,56-/m0/s1 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)O[C@H]5CC[C@@]6(C7[C@@H](CC=C6C5)[C@]8(CC[C@@H]([C@]8([C@@H]([C@H]7OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)C)C)C)O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9788185042114