Incanumine
PubChem CID: 159581
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Incanumine, 128585-03-5, (3beta,22alpha,25R)-Spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-L-mannopyranosyl-(1-4))-beta-D-glucopyranoside, 2-[4,5-dihydroxy-6-[5-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol, O(3)-(beta-Xylopyranosyl-(1-3(glu))-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-4(glu)))-beta-glucopyranosyl)-solasodine, beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl-(1-4))-, 2-(4,5-dihydroxy-6-(5-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-2-methyloxan-3-yl)oxyoxane-3,4,5-triol, DTXSID30926168, spirosol-5-en-3-yl pentopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]hexopyranoside, beta-D-Glucopyranoside, (3beta, 22alpha,25R)-spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl-(1-4))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 297.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | OCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCN6))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))OCOCCCC6O))O))O))))))))))))OCOCCCC6O))O))O)))))))O |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CC(OC7CCCCO7)C(OC7CCC(OC8CCCCO8)CO7)CO6)CC5CCC34)O2)NC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-[5-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H79NO19 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 |
| Inchi Key | JUIQDBJRSFBVFU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | incanumine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CNC(C)(C)OC, CO, COC(C)OC |
| Compound Name | Incanumine |
| Exact Mass | 985.525 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 985.525 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 986.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C49H79NO19/c1-20-8-13-49(50-16-20)21(2)32-30(69-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,32)5)64-46-39(60)42(68-44-37(58)34(55)29(53)19-62-44)41(31(17-51)65-46)67-45-38(59)35(56)40(22(3)63-45)66-43-36(57)33(54)28(52)18-61-43/h6,20-22,24-46,50-60H,7-19H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)C)C)C)NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788185042145