ITCMDBv1
IngredientID 7880

6-o-e-p-coumaroyl scandoside methyl ester

C26H30O13

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7880
Core Entity Id
11933
Source Entity Count
1
Preferred Name
6-o-e-p-coumaroyl scandoside methyl ester
Name En
Pubchem Id
44584784
Smiles Canonical
COC(=O)C1=COC(C2C1C(C=C2CO)OC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C26H30O13
Molecular Weight
550.5130
Inchikey
ABYPZHZWILXERF-BYMAQSFPSA-N
Inchi
InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-1.2884
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.1270
Polar Surface Area
202.0000
Molecular Volume
341.0000
Alogp
-1.0000

Names

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

Name
6-O-E-P-Coumaroyl Scandoside Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-E-p-Coumaroyl scandoside methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-O-E-p-Coumaroyl scandoside methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-e-p-coumaroyl scandoside methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-e-p-coumaroyl scandoside methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
BAI HUA SHE SHE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spreading Hedyitis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-6-O-(p-coumaroyl)scandoside methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-6-O-(p-coumaroyl)scandoside methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-E-pcoumaroyl scandoside methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-E-pcoumaroyl scandoside methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-p-Coumaroyl scandoside methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-p-Coumaroyl scandoside methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
83946-90-1
Role
alias
Source
HERB_v2
Preferred
No
Name
83946-90-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763621
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763621
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50305812
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50305812
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506966
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12512
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12512
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-6-O-p-coumaroyl scandoside methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
e-6-o-p-coumaroyl,scandoside,methyl,ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白花蛇舌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Oldenlandia diffusa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
6-O-Z-P-Coumaroyl Scandoside Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-O-Z-p-Coumaroyl scandoside methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-z-p-coumaroyl scandoside methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-O-Z-pcoumaroyl scandoside methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50305816
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499411
Role
alias
Source
HERB_v2
Preferred
No
Name
Z-6-O-p-coumaroyl scandoside methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-((Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-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
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

BAI HUA SHE SHE CAOSpreading Hedyitis(E)-6-O-(p-coumaroyl)scandoside methyl ester6-O-E-pcoumaroyl scandoside methyl ester6-O-p-Coumaroyl scandoside methyl ester83946-90-1AKOS040763621BDBM50305812CHEMBL506966HY-N12512methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateE-6-O-p-coumaroyl scandoside methyl estere-6-o-p-coumaroyl,scandoside,methyl,ester白花蛇舌草Oldenlandia diffusa2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal6-O-Z-P-Coumaroyl Scandoside Methyl Ester6-O-Z-pcoumaroyl scandoside methyl esterBDBM50305816CHEMBL499411Z-6-O-p-coumaroyl scandoside methyl estermethyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-((Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-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

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012673HBIN012743
Npass
NPC31745NPC220936
Tcmid
41854186
Sym Map
SMIT14785SMIT14786
Pub Chem
4458478444584783
Tcmbank
TCMBANKIN045156TCMBANKIN023334TCMBANKIN042302
Etcm Ingredient
6-O-E-p-Coumaroyl scandoside methyl estere-6-o-p-coumaroyl,scandoside,methyl,ester6-O-Z-p-Coumaroyl scandoside methyl ester
Itcmdb Generated
ITX-INGREDIENT-5A7564FE6D2AITX-INGREDIENT-0D793864A4AAITX-INGREDIENT-6107FA51076CITX-INGREDIENT-89E8D4A344DD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1
Mol Wt
550.5130000000004
Smiles
[C@]1([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])OC([H])=C(C(OC([H])([H])[H])=O)[C@@]([H])([C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c([H])c3[H])= O)C([H])=C4C([H])([H])O[H])[C@]14[H]
37 Flag
37
C Count
26
Mol Log P
-1.2884
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
ABYPZHZWILXERF-BYMAQSFPSA-N
Suppress
0
Tcm Name
白花蛇舌草
Tcm Name2
BAI HUA SHE SHE CAO
Mol2 Path
/TCM_database/2007_3d_all/04185.mol2
Reference
3027
Num Hdonors
6
Tcm Name En
Spreading Hedyitis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
6
Drug Likeness
0.127
Num Hacceptors
13
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Num H Acceptors
13
Canonical Smiles
COC(=O)C1=COC(C2C1C(C=C2CO)OC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
CHEMBL5069666-O-p-Coumaroyl scandoside methyl ester6-O-E-pcoumaroyl scandoside methyl ester83946-90-1methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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(E)-6-O-(p-coumaroyl)scandoside methyl estermethyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylateBDBM50305812HY-N12512AKOS040763621
Molecular Weight
550.170
Molecular Volume
341
Molecular Weight
550.5 g/mol
Molecule Formula
C26H30O13
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Num Rotatable Bonds
8
Num Rotatable Bonds
10
Molecular Polar Surface Area
202
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.127