IngredientID 25853

Melittoside

C21H32O15

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25853
Core Entity Id: 31929
Source Entity Count: 1
Preferred Name: Melittoside
Name En
Pubchem Id: 11968737
Smiles Canonical: [C@@]12(OO[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(C(C([H])([H])O[H])=C([H])[C@@]1([H])O[H])[C@]([H])(OO[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[ C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])OC([H])=C2[H]
Molecular Formula: C21H32O15
Molecular Weight: 524.4720
Inchikey: LZKBAGSBRBMVBE-GVKBFFPQSA-N
Inchi: InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1
Isomeric Smiles: C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score: 19.2020
Mol Logp: -5.8624
Num H Donors: 10
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1390
Polar Surface Area: 267.0000
Molecular Volume: 332.0000
Alogp: -6.0000

Names

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

Name

Melittoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Melittoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Melittoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Melittoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Melittoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

地黄

Role

TCM_name

Source

TCMBank

Preferred

Name

Rehmannia glutinosa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-(((1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,7a-dihydro-1H-cyclopenta(c)pyran-1-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

19467-03-9

Role

alias

Source

HERB_v2

Preferred

Name

19467-03-9

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:228888

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:228888

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3810093

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3810093

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101318140

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101318140

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0915

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0915

Role

alias

Source

HERB_v2

Preferred

Name

MFCD28964040

Role

alias

Source

HERB_v2

Preferred

Name

MFCD28964040

Role

alias

Source

itcmdb_public

Preferred

Name

melittoside

Role

alias

Source

TCMBank

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

4.清热凉血药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and blood-cooling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

地黄Rehmannia glutinosa(2S,3R,4S,5S,6R)-2-(((1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,7a-dihydro-1H-cyclopenta(c)pyran-1-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol19467-03-9CHEBI:228888CHEMBL3810093DTXSID101318140HY-N0915MFCD289640402.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034725

Npass

NPC280390

Tcmid

13703

Tcmsp

MOL003716

Sym Map

SMIT05746

Pub Chem

11968737

Tcmbank

TCMBANKIN041855

Etcm Ingredient

Melittoside

Itcmdb Generated

ITX-INGREDIENT-A23EAC436029

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

-6

In Ch I

InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1

Mol Wt

524.4720000000002

Smiles

[C@@]12(OO[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(C(C([H])([H])O[H])=C([H])[C@@]1([H])O[H])[C@]([H])(OO[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[ C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])OC([H])=C2[H]

37 Flag

C Count

Mol Log P

-5.862399999999989

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

LZKBAGSBRBMVBE-GVKBFFPQSA-N

Ob Score

19.20219.20215619.20215628

Suppress

Tcm Name

地黄

Mol2 Path

/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/地黄/3D/Melittoside.mol2

Num Hdonors

Tcm Name En

Rehmannia glutinosa

Level1 Name

2.清热药(64-64)

Level2 Name

4.清热凉血药(6-6)

Num H Donors

Drug Likeness

0.139

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and blood-cooling medicinal

Isomeric Smiles

C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Molecule Weight

524.53

Num H Acceptors

Canonical Smiles

C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

19467-03-9(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(((1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,7a-dihydro-1H-cyclopenta(c)pyran-1-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL3810093CHEBI:228888DTXSID101318140(2S,3R,4S,5S,6R)-2-{[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triolHY-N0915MFCD28964040

Molecular Weight

556.160

Molecular Volume

332

Molecular Weight

556

Molecule Formula

C121H32O15|C21H32O15

Molecular Formula

C21H32O17

Molecular Formula

C21H32O17

Molecular Formula

C21H32O15

Num Rotatable Bonds

Molecular Polar Surface Area

267

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.072