Spinosin
PubChem CID: 155692
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| Compound Synonyms | Spinosin, 72063-39-9, flavoayamenin, 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, 2''-O-glycosylswertisin, CHEBI:81360, DTXSID50222396, 6-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, (1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol, 4H-1-Benzopyran-4-one, 6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, 6-((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one, Spinocin, (1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl)-D-glucitol, 4H-1-Benzopyran-4-one, 6-(2-O-ss-D-glucopyranosyl-ss-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, 6-(2-O-ss-D-Glucopyranosyl-ss-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, Flavoayamenin, Spinosin, Swertisin 2''-O-glucoside, 6-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, MFCD09754430, Spinosin (Standard), SCHEMBL2980651, GTPL13281, HY-N0651R, DTXCID50144887, HMS3886F18, HY-N0651, s9134, AKOS015897169, CCG-270216, FS65586, AC-31296, BS-17968, DA-67722, CS-0009676, P2887, C17834, Q27155298, 6-(2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccOC))cccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGGSULWDCMWZPO-ODEMIOGVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.89 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.262 |
| Synonyms | spinosin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c=O, cO, cOC, coc |
| Compound Name | Spinosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.2608526372093056 |
| Inchi | InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all