IngredientID 34254

Swertiamacroside

C21H28O13

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Herb: 6Ingredient: 1Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34254
Core Entity Id: 41270
Source Entity Count: 1
Preferred Name: Swertiamacroside
Name En
Pubchem Id: 6443992
Smiles Canonical: c1(\C([H])=C([H])\C(O[C@]([H])(O[C@]2([H])C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O)c([H])c([H])c (O[H])c(O[H])c1[H]
Molecular Formula: C21H28O13
Molecular Weight: 488.4420
Inchikey: VMCOATNLXZKVSB-JRQIJAMCSA-N
Inchi: InChI=1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.6941
Num H Donors: 8
Num H Acceptors: 13
Num Rotatable Bonds: 6
Drug Likeness: 0.1160
Polar Surface Area: 216.0000
Molecular Volume: 300.0000
Alogp: -1.0000

Names

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

Name

Swertiamacroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Swertiamacroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Swertiamacroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

swertiamacroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

swertiamacroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

连翘

Role

TCM_name

Source

TCMBank

Preferred

Name

Forsythia suspense

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside

Role

alias

Source

TCMBank

Preferred

Name

1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

1-O-Caffeoyl-O-rutinose ester

Role

alias

Source

HERB_v2

Preferred

Name

1-O-Caffeoyl-O-rutinose ester

Role

alias

Source

TCMBank

Preferred

Name

1-O-Caffeoyl-O-rutinose ester

Role

alias

Source

itcmdb_public

Preferred

Name

128585-97-7

Role

alias

Source

itcmdb_public

Preferred

Name

128585-97-7

Role

alias

Source

TCMBank

Preferred

Name

128585-97-7

Role

alias

Source

HERB_v2

Preferred

Name

AC1O602L

Role

alias

Source

TCMBank

Preferred

Name

Swertiamacroside

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

大籽獐牙菜

Role

TCM_name

Source

TCMBank

Preferred

Name

DA ZI ZHANG YA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bigseed Swertia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

连翘Forsythia suspense((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside1-O-Caffeoyl-O-rutinose ester128585-97-7AC1O602L[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal大籽獐牙菜DA ZI ZHANG YA CAIBigseed Swertia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045184

Npass

NPC51400

Tcmid

20492

Sym Map

SMIT17834

Pub Chem

6443992

Tcmbank

TCMBANKIN040701TCMBANKIN057327

Etcm Ingredient

swertiamacroside

Itcmdb Generated

ITX-INGREDIENT-E92D936A5B2FITX-INGREDIENT-F12EA5EE7457

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-1

In Ch I

InChI=1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

Mol Wt

488.4420000000001

Smiles

c1(\C([H])=C([H])\C(O[C@]([H])(O[C@]2([H])C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O)c([H])c([H])c (O[H])c(O[H])c1[H]

37 Flag

C Count

Mol Log P

-2.694099999999999

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

VMCOATNLXZKVSB-JRQIJAMCSA-N

Suppress

Tcm Name

连翘

Tcm Name2

DA ZI ZHANG YA CAI

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/swertiamacroside.mol2

Reference

149

Num Hdonors

Tcm Name En

Forsythia suspense

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.116

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O)O

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O)O

Herb Alias Names

128585-97-71-O-Caffeoyl-O-rutinose ester1-O-Caffeoyl-6-O-alpha-rhamnopyranosyl-beta-glycopyranoside[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranose, 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 1-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Molecular Weight

488.150

Molecular Volume

300

Molecular Weight

488

Molecular Formula

C21H28O13

Molecular Formula

C21H28O13

Molecular Formula

C21H28O13

Num Rotatable Bonds

Molecular Polar Surface Area

216

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.116