ITCMDBv1
IngredientID 39701

1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone

C23H28O10

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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39701
Core Entity Id
75821
Source Entity Count
1
Preferred Name
1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone
Name En
Pubchem Id
101457805
Smiles Canonical
c1(C(=O)OC([H])([H])[C@](C([H])([H])O2)([C@@]3([H])C4([H])[H])[C@]4(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@]2(C([H])([H])[H])C([H])([H])C3=O)c([H])c ([H])c([H])c([H])c1[H]
Molecular Formula
C23H28O10
Molecular Weight
464.4670
Inchikey
XEXJEQNKBLWQDB-ACLGISIMSA-N
Inchi
InChI=1S/C23H28O10/c1-21-8-14(25)13-7-23(21,33-20-18(28)17(27)16(26)15(9-24)32-20)22(13,11-31-21)10-30-19(29)12-5-3-2-4-6-12/h2-6,13,15-18,20,24,26-28H,7-11H2,1H3/t13-,15+,16+,17-,18+,20-,21-,22+,23-/m0/s1
Isomeric Smiles
C[C@]12CC(=O)[C@@H]3C[C@]1([C@@]3(CO2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
12.6230
Mol Logp
-0.8333
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
6
Drug Likeness
0.3930
Polar Surface Area
152.0000
Molecular Volume
292.0000
Alogp
-1.0000

Names

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

Name
1-O-Beta-D-Glucopyranosyl-8-O-Benzoylpaeonisuffrone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-O-Beta-D-Glucopyranosyl-8-O-Benzoylpaeonisuffrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-O-beta-D-glucopyranosyl-8-O-benzoylpaeonisuffrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
赤芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Paeoniae Rubra
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
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

赤芍Paeonia lactifloraRadix Paeoniae Rubra2.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
HBIN002853
Tcmsp
MOL006993
Sym Map
SMIT08517
Pub Chem
101457805
Tcmbank
TCMBANKIN047286
Etcm Ingredient
1-o-beta-d-glucopyranosyl-8-o-benzoylpaeonisuffrone
Itcmdb Generated
ITX-INGREDIENT-076CE4A35F56

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C23H28O10/c1-21-8-14(25)13-7-23(21,33-20-18(28)17(27)16(26)15(9-24)32-20)22(13,11-31-21)10-30-19(29)12-5-3-2-4-6-12/h2-6,13,15-18,20,24,26-28H,7-11H2,1H3/t13-,15+,16+,17-,18+,20-,21-,22+,23-/m0/s1
Mol Wt
464.4670000000001
Smiles
c1(C(=O)OC([H])([H])[C@](C([H])([H])O2)([C@@]3([H])C4([H])[H])[C@]4(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@]2(C([H])([H])[H])C([H])([H])C3=O)c([H])c ([H])c([H])c([H])c1[H]
37 Flag
37
C Count
23
Mol Log P
-0.833299999999999
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XEXJEQNKBLWQDB-ACLGISIMSA-N
Ob Score
12.62312.623215612.623216
Suppress
0
Tcm Name
赤芍
Tcm Name2
Paeonia lactiflora
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/赤芍/Paeonia lactiflora/structure/1-O-beta-D-glucopyranosyl-8-O-benzoylpaeonisuffrone.mol2
Num Hdonors
4
Tcm Name En
Radix Paeoniae Rubra
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Num H Donors
4
Drug Likeness
0.393
Num Hacceptors
10
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Isomeric Smiles
C[C@]12CC(=O)[C@@H]3C[C@]1([C@@]3(CO2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Molecule Weight
464.51
Num H Acceptors
10
Canonical Smiles
CC12CC(=O)C3CC1(C3(CO2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
Molecular Weight
464.170
Molecular Volume
292
Molecular Weight
464
Molecular Formula
C23H28O10
Molecular Formula
C23H28O10
Molecular Formula
C23H28O10
Num Rotatable Bonds
6
Num Rotatable Bonds
7
Molecular Polar Surface Area
152
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.393