ITCMDBv1
IngredientID 10013

Albiflorin

C23H28O11

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 3Herb: 12Ingredient: 1Reference: 4Target: 10Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10013
Core Entity Id
14296
Source Entity Count
1
Preferred Name
Albiflorin
Name En
Pubchem Id
134761887
Smiles Canonical
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([C@](C([H])([H])OC(c3c([H])c([H])c([H])c([H])c3[H])=O)(C(=O)O4)[C@@]5([H])C2([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[H])[C@]([ H])(O[H])[C@@]1([H])O[H]
Molecular Formula
C23H28O11
Molecular Weight
480.4660
Inchikey
QQUHMASGPODSIW-DRASSFSVSA-N
Inchi
InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
Isomeric Smiles
C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id
39011-90-0
Ob Score
12.0868
Mol Logp
-1.5149
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.3000
Polar Surface Area
172.0000
Molecular Volume
302.0000
Alogp
-1.0000

Names

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

Name
Albiflorin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Albiflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Albiflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albiflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Albiflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Albiflorin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Albiflorin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albiflorin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
albiflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
albiflorin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,3S,4R,6R,9R)-4-Hydroxy-6-methyl-8-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-7-oxatricyclo(4.3.0.0,)nonan-9-yl)methyl benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((1S,3S,4R,6R,9R)-4-Hydroxy-6-methyl-8-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-7-oxatricyclo(4.3.0.0,)nonan-9-yl)methyl benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
39011-90-0
Role
alias
Source
HERB_v2
Preferred
No
Name
39011-90-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Albiflorin
Role
alias
Source
TCMBank
Preferred
No
Name
Albiflorin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Alibiflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alibiflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132793
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132793
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,4R,6S,9S)-4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0(3),?]NONAN-9-YL]METHYL BENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,4R,6S,9S)-4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0(3),?]NONAN-9-YL]METHYL BENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Albiflorin R1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
albiflorin R1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
BAI SHAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peony
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Albiflorin_Qt白芍Paeonia lactiflora((1S,3S,4R,6R,9R)-4-Hydroxy-6-methyl-8-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-7-oxatricyclo(4.3.0.0,)nonan-9-yl)methyl benzoic acid39011-90-0AlibiflorinCHEBI:132793[(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate[(1R,3R,4R,6S,9S)-4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0(3),?]NONAN-9-YL]METHYL BENZOATE[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinalAlbiflorin R1BAI SHAOCommon Peony

Cross References

Trusted external identifiers retained for this final record.

Cas
39011-90-0
Hit
C0879
Herb
HBIN015074HBIN015078HBIN015079
Npass
NPC192689
Tcmid
34478857861
Tcmsp
MOL001927MOL001928MOL007004MOL007005MOL001911
Sym Map
SMIT00130SMIT04269SMIT04259SMIT14221
Tcm Id
7051
Pub Chem
1347618871461588021547015051555858915558591162355248684215134614198047147
Tcmbank
TCMBANKIN008439TCMBANKIN036820TCMBANKIN044362TCMBANKIN060070
Etcm Ingredient
AlbiflorinAlbiflorinR1albiflorin R1
Itcmdb Generated
ITX-INGREDIENT-A26B45D5D9F9ITX-INGREDIENT-244AB1FDA3D6ITX-INGREDIENT-6774F3C78007ITX-INGREDIENT-AECB54477F3D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
Mol Wt
480.4660000000001
Cas Id
39011-90-0
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([C@](C([H])([H])OC(c3c([H])c([H])c([H])c([H])c3[H])=O)(C(=O)O4)[C@@]5([H])C2([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])O[H])[C@]([ H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
23
Mol Log P
-1.514899999999998
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QQUHMASGPODSIW-ICECTASOSA-N
Ob Score
12.0867628212.08676312.08766.64076966.6407690166.641
Suppress
0
Tcm Name
白芍
Tcm Name2
BAI SHAO
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/白芍/3D/albiflorin.mol2
Reference
2239
Num Hdonors
5
Tcm Name En
Paeonia lactiflora
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Num H Donors
5
Drug Likeness
0.3
Num Hacceptors
11
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Isomeric Smiles
C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Molecule Weight
318.35480.51
Num H Acceptors
11
Canonical Smiles
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
39011-90-0AlibiflorinCHEBI:132793[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate[(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate[(1R,3R,4R,6S,9S)-4-HYDROXY-6-METHYL-8-OXO-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-7-OXATRICYCLO[4.3.0.0(3),?]NONAN-9-YL]METHYL BENZOATE((1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo(4.3.0.0(3,9))nonan-9-yl)methyl benzoate((1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-oxatricyclo(4.3.0.03,9)nonan-9-yl)methyl benzoate((1S,3S,4R,6R,9R)-4-Hydroxy-6-methyl-8-oxo-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-7-oxatricyclo(4.3.0.0,)nonan-9-yl)methyl benzoic acid
Molecular Weight
480.160
Molecular Volume
302
Molecular Weight
480480.46
Molecule Formula
C23H28O11
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Num Rotatable Bonds
6
Num Rotatable Bonds
7
Molecular Polar Surface Area
172
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.300