IngredientID 44890
[(2R,3R,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
C29H36O16
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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44890
- Core Entity Id
- 87901
- Source Entity Count
- 1
- Preferred Name
- [(2R,3R,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
- Name En
- Pubchem Id
- 9986606
- Smiles Canonical
- C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
- Molecular Formula
- C29H36O16
- Molecular Weight
- 640.5900
- Inchikey
- CBZYUWGJNYOKHT-ZKDZFUIGSA-N
- Inchi
- InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1
- Isomeric Smiles
- Cas Id
- 147331-98-4
- Ob Score
- 3.3942
- Mol Logp
- -1.0000
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 266.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(2R,3R,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-3,5-Dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl ester[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006432
Tcmbank
TCMBANKIN016618
Etcm Ingredient
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Itcmdb Generated
ITX-INGREDIENT-E981AEBCDFB9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
3.3942043.394204462
Suppress
0
Molecule Weight
640.65
Molecular Weight
640.200
Molecular Weight
640.59
Molecular Formula
C29H36O16
Molecular Formula
C29H36O16
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.072