Esculentin Steroid
PubChem CID: 188404
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| Compound Synonyms | Esculentin, Esculentin Steroid, 131889-89-9, 1-[3-[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-8,11,12,14,16-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-yl]ethanone, Pregn-5-en-20-one, 3-((O-6-deoxy-3-O-methyl-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl)oxy)-8,11,12,14,17-pentahydroxy-, (3beta,11alpha,12beta,14beta,17alpha)-, 1-(3-(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-8,11,12,14,16-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,17-decahydrocyclopenta(a)phenanthren-16-yl)ethanone, DTXSID50927379, 16-acetyl-8,11,12,14,16-pentahydroxyandrost-5-en-3-yl 6-deoxy-3-o-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-o-methylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | COCCCOCCCCC=CCCC6CO)CO)CC6O)CCC5)O)C=O)C)))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))O))))))))))))C |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[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-8,11,12,14,16-pentahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-yl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O17 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | DPMVYTYRMGJDQQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | esculentin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, COC(C)OC |
| Compound Name | Esculentin Steroid |
| Exact Mass | 844.446 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 844.446 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 845.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H68O17/c1-19-29(44)34(53-9)30(45)37(56-19)59-33-21(3)55-28(16-26(33)52-8)58-32-20(2)54-27(15-25(32)51-7)57-24-11-12-38(5)23(14-24)10-13-41(49)35(38)31(46)36(47)39(6)17-40(48,22(4)43)18-42(39,41)50/h10,19-21,24-37,44-50H,11-18H2,1-9H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6C(C(C7(CC(CC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)O)O)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 Oxystelma Esculentum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Oxystelma Secamone (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Sarcostemma Secamone (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Syringa Vulgaris (Plant) Rel Props:Reference:ISBN:9788172363093