ITCMDBv1
IngredientID 2783

[(2s,3s,4r,5r)-2-[(2r,3r,4s,5s,6r)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C46H50O22

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2783
Core Entity Id
6282
Source Entity Count
1
Preferred Name
[(2s,3s,4r,5r)-2-[(2r,3r,4s,5s,6r)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Name En
Pubchem Id
11658052
Smiles Canonical
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)COC(=O)C=CC5=CC(=C(C=C5)O)OC)OC(=O)C)O)O
Molecular Formula
C46H50O22
Molecular Weight
954.8840
Inchikey
JRGWEHCLTJUJTI-AWJIXBOWSA-N
Inchi
InChI=1S/C46H50O22/c1-24(47)61-21-35-40(55)42(57)43(64-25(2)48)45(65-35)68-46(23-63-38(53)16-10-27-7-13-30(50)33(19-27)59-4)44(66-39(54)17-11-28-8-14-31(51)34(20-28)60-5)41(56)36(67-46)22-62-37(52)15-9-26-6-12-29(49)32(18-26)58-3/h6-20,35-36,40-45,49-51,55-57H,21-23H2,1-5H3/b15-9+,16-10+,17-11+/t35-,36-,40-,41-,42+,43-,44+,45-,46+/m1/s1
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O
Cas Id
Ob Score
3.0385
Mol Logp
1.6815
Num H Donors
6
Num H Acceptors
22
Num Rotatable Bonds
19
Drug Likeness
0.0570
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-Acetyloxy-6-(Acetyloxymethyl)-4,5-Dihydroxyoxan-2-Yl]Oxy-4-Hydroxy-2,5-Bis[[(E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoyl]Oxymethyl]Oxolan-3-Yl] (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-Acetyloxy-6-(Acetyloxymethyl)-4,5-Dihydroxyoxan-2-Yl]Oxy-4-Hydroxy-2,5-Bis[[(E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoyl]Oxymethyl]Oxolan-3-Yl] (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2s,3s,4r,5r)-2-[(2r,3r,4s,5s,6r)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s,3s,4r,5r)-2-[(2r,3r,4s,5s,6r)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetoxy-6-(acetoxymethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxymethyl]tetrahydrofuran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [(2S,3S,4R,5R)-2-[[(2R,3R,4S,5S,6R)-3-acetoxy-6-(acetoxymethyl)-4,5-dihydroxy-2-tetrahydropyranyl]oxy]-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]methyl]-3-tetrahydrofuranyl] e
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetoxy-6-(acetoxymethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydrofuran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxy-oxan-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
Smiglaside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Smiglaside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
smiglaside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
土茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glabrous Greenbrier
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetoxy-6-(acetoxymethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxymethyl]tetrahydrofuran-3-yl] ester(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [(2S,3S,4R,5R)-2-[[(2R,3R,4S,5S,6R)-3-acetoxy-6-(acetoxymethyl)-4,5-dihydroxy-2-tetrahydropyranyl]oxy]-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]methyl]-3-tetrahydrofuranyl] e[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetoxy-6-(acetoxymethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydrofuran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxy-oxan-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoateSmiglaside B土茯苓TU FU LINGGlabrous Greenbrier

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006708HBIN044208
Npass
NPC109577
Tcmid
20005
Tcmsp
MOL013121
Sym Map
SMIT13816SMIT17737
Pub Chem
1165805211972466
Tcmbank
TCMBANKIN028522TCMBANKIN000532TCMBANKIN051069
Etcm Ingredient
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSmiglaside B
Itcmdb Generated
ITX-INGREDIENT-6E43908EE4D8ITX-INGREDIENT-C533A6E1DDC9ITX-INGREDIENT-EED9CD0FC96C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C46H50O22/c1-24(47)61-21-35-40(55)42(57)43(64-25(2)48)45(65-35)68-46(23-63-38(53)16-10-27-7-13-30(50)33(19-27)59-4)44(66-39(54)17-11-28-8-14-31(51)34(20-28)60-5)41(56)36(67-46)22-62-37(52)15-9-26-6-12-29(49)32(18-26)58-3/h6-20,35-36,40-45,49-51,55-57H,21-23H2,1-5H3/b15-9+,16-10+,17-11+/t35-,36-,40-,41-,42+,43-,44+,45-,46+/m1/s1
Mol Wt
954.8840000000004
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)COC(=O)C=CC5=CC(=C(C=C5)O)OC)OC(=O)C)O)O
Mol Log P
1.6815
Version
v1,v2
In Ch Ikey
JRGWEHCLTJUJTI-AWJIXBOWSA-N
Ob Score
3.0385193.0385193053.039
Suppress
0
Tcm Name
土茯苓
Tcm Name2
TU FU LING
Mol2 Path
/TCM_database/2003_3d_all/7774.mol2
Reference
771
Num Hdonors
6
Tcm Name En
Glabrous Greenbrier
Drug Likeness
0.057
Num Hacceptors
22
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)O
Molecule Weight
954.96
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)COC(=O)C=CC5=CC(=C(C=C5)O)OC)OC(=O)C)O)O
Molecular Weight
954.280
Molecular Weight
954.96
Molecular Formula
C46H50O22
Molecular Formula
C46H50O22
Molecular Formula
C46H50O22
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.434
Quantitative Estimate Of Drug Likeness（Qed）
0.057