Daphylloside

PubChem CID: 21602024

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Compound Synonyms	Daphylloside, 14260-99-2, ASPERULOSIDIC ACID METHYL ESTER, (1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester, methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, (1S)-1alpha-(beta-D-Glucopyranosyloxy)-5beta-hydroxy-7-(acetoxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyra, SCHEMBL9057631, CHEMBL3937733, ASPERULOSIDICACIDMETHYLESTER, CHEBI:182720, HY-N6245, AKOS032962362, NCGC00380265-01, DA-62668, FS-10348, PD100185, CS-0032780, METHYL (1S,4AS,5S,7AS)-7-[(ACETYLOXY)METHYL]-5-HYDROXY-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE, NCGC00380265-01_C19H26O12_Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, methyl ester, (1S,4aS,5S,7aS)-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	181.0
Hydrogen Bond Donor Count	5.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCC(CC2CCCC3CCCC32)CC1
Np Classifier Class	Iridoids monoterpenoids
Deep Smiles	OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)C)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	31.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC(OC2OCCC3CCCC32)OC1
Classyfire Subclass	Terpene glycosides
Isotope Atom Count	0.0
Molecular Complexity	748.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-2.9
Gsk 4 400 Rule	False
Molecular Formula	C19H26O12
Scaffold Graph Node Bond Level	C1=CC2C(C=COC2OC2CCCCO2)C1
Prediction Swissadme	0.0
Inchi Key	YSOBQIMODQOGKQ-HOZAMIDDSA-N
Silicos It Class	Soluble
Fcsp3	0.6842105263157895
Logs	-1.068
Rotatable Bond Count	8.0
Logd	-0.266
Synonyms	daphylloside
Esol Class	Very soluble
Functional Groups	CC(C)=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, COC(C)=O
Compound Name	Daphylloside
Prediction Hob Swissadme	0.0
Exact Mass	446.142
Formal Charge	0.0
Monoisotopic Mass	446.142
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	446.4
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-0.2653110000000012
Inchi	InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1
Smiles	CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Monoterpenoids

1. Outgoing r'ship FOUND_IN to/from Allium Wallichii (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Amoora Wallichii (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Astragalus Membranaceus (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Austrobaileya Scandens (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Bauhinia Scandens (Plant) Rel Props:Reference:
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9. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Cobaea Scandens (Plant) Rel Props:Reference:
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12. Outgoing r'ship FOUND_IN to/from Cynoglossum Wallichii (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Dactylicapnos Scandens (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Daphniphyllum Angustifolium (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Daphniphyllum Calycinum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
17. Outgoing r'ship FOUND_IN to/from Daphniphyllum Neilgherrense (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Daphniphyllum Paxianum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Daphniphyllum Subverticillatum (Plant) Rel Props:Reference:
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25. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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29. Outgoing r'ship FOUND_IN to/from Galium Verum (Plant) Rel Props:Reference:ISBN:9788185042114
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36. Outgoing r'ship FOUND_IN to/from Lasianthus Fordii (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Lasianthus Hirsutus (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
39. Outgoing r'ship FOUND_IN to/from Luvunga Scandens (Plant) Rel Props:Reference:
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45. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
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47. Outgoing r'ship FOUND_IN to/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
48. Outgoing r'ship FOUND_IN to/from Persicaria Wallichii (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Piper Wallichii (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Pothos Scandens (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Rhodotypos Scandens (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Sarcococca Wallichii (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Schima Wallichii (Plant) Rel Props:Reference:
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55. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Sindora Wallichii (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Skimmia Wallichii (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Spermacoce Verticillata (Plant) Rel Props:Reference:ISBN:9788172360481
59. Outgoing r'ship FOUND_IN to/from Strophanthus Wallichii (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Tetracera Scandens (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Thymus Kotschyanus (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Thymus Linearis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Thymus Magnus (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Thymus Migricus (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Thymus Praecox (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Thymus Transcaucasicus (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Toxicodendron Wallichii (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Uncaria Scandens (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Valeriana Wallichii (Plant) Rel Props:Reference:

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Daphylloside

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Phytochemical Properties

Associated Connections 75

Plant Connections 75