sitoindoside IV
PubChem CID: 127197
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sitoindoside IV, Sitoindoside-IV, 98941-86-7, Sitosterol 3-(2''-O-palmitoyl-myo-inosityl-(1''-6'))-beta-D-glucopyranoside, [2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate, beta-D-Glucopyranoside, (3-beta)-stigmast-5-en-3-yl 6-O-(2,3,4,5-tetrahydroxy-6-((1-oxohexadecyl)oxy)cyclohexyl)-, (1S-(1-alpha,2-beta,3-alpha,4-beta,5-alpha,6-alpha))-, beta-D-Glucopyranoside, (3beta)-stigmast-5-en-3-yl 6-O-(2,3,4,5-tetrahydroxy-6-((1-oxohexadecyl)oxy)cyclohexyl)-, (1S-(1alpha,2beta,3alpha,4beta,5alpha,6alpha))-, 3-(2''-O-palmitoyl-myo-inosityl-(1''-6')-glucopyranoside)sitosterol, stigmast-5-en-3-yl 6-o-[2-(hexadecanoyloxy)-3,4,5,6-tetrahydroxycyclohexyl]hexopyranoside, DTXSID60912978 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCOCCOCOCCCCC=CCCC6CCCC6CCC5CCCCCC)C))CC)))))C))))))C))))))))C6))C))))))CCC6O))O))O)))))))CO)CCC6O))O))O |
| Heavy Atom Count | 69.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)CC1 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H100O12 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4CCCCC4)O3)CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWPRSBXDWFAINE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9473684210526316 |
| Logs | -2.375 |
| Rotatable Bond Count | 27.0 |
| Logd | 6.261 |
| Synonyms | sitoindoside 4, sitoindoside iv, sitoindosides iv |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)=O, COC(C)OC |
| Compound Name | sitoindoside IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 976.721 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 976.721 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 977.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -11.917372999999998 |
| Inchi | InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-55,59-65H,8-24,26-34H2,1-7H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1C(C(C(C(C1OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCC(CC)C(C)C)C)C)O)O)O)O)O)O)O |
| Nring | 6.0 |
| 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 Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Walsura Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all