methyl (4R,6S)-6-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate

PubChem CID: 100942527

Connections displayed (default: 10).

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Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	210.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1
Np Classifier Class	Secoiridoid monoterpenoids
Deep Smiles	O=CCC[C@@H]CC=C[C@H]6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count	39.0
Classyfire Class	Fatty acyls
Scaffold Graph Node Level	OC(CC1CCCC(OC2CCCCO2)C1)OCCC1CCCCC1
Classyfire Subclass	Fatty acyl glycosides
Isotope Atom Count	0.0
Molecular Complexity	863.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	methyl (4R,6S)-6-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-0.7
Gsk 4 400 Rule	False
Molecular Formula	C26H34O13
Scaffold Graph Node Bond Level	O=C(CC1C=CCC(OC2CCCCO2)C1)OCCc1ccccc1
Prediction Swissadme	0.0
Inchi Key	BHDCPTKAOOHIQD-NRPDVTHNSA-N
Silicos It Class	Soluble
Fcsp3	0.5769230769230769
Logs	-1.754
Rotatable Bond Count	13.0
Logd	0.006
Synonyms	ligustaloside a
Esol Class	Soluble
Functional Groups	CC=C(C)C(=O)OC, CC=O, CO, COC(C)=O, CO[C@@H](C)OC, cO
Compound Name	methyl (4R,6S)-6-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
Prediction Hob Swissadme	0.0
Exact Mass	554.2
Formal Charge	0.0
Monoisotopic Mass	554.2
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	554.5
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-2.0867251538461553
Inchi	InChI=1S/C26H34O13/c1-36-25(35)15-3-5-19(38-26-24(34)23(33)22(32)20(12-28)39-26)14(6-8-27)16(15)11-21(31)37-9-7-13-2-4-17(29)18(30)10-13/h2-4,8,10,14,16,19-20,22-24,26,28-30,32-34H,5-7,9,11-12H2,1H3/t14?,16-,19+,20+,22+,23-,24+,26+/m0/s1
Smiles	COC(=O)C1=CC[C@H](C([C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)CC=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 Althaea Officinalis (Plant) Rel Props:Reference:
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22. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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35. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:ISBN:9788172362461
36. Outgoing r'ship FOUND_IN to/from Ligustrum Lucidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10376004
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44. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
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57. Outgoing r'ship FOUND_IN to/from Tetradium Fraxinifolium (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
60. Outgoing r'ship FOUND_IN to/from Tetradium Trichotomum (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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methyl (4R,6S)-6-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate

Graph

Phytochemical Properties

Associated Connections 62

Plant Connections 62