ITCMDBv1
IngredientID 9825

Yadanzioside d

C23H30O11

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Herb: 2Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9825
Core Entity Id
14089
Source Entity Count
1
Preferred Name
Yadanzioside d
Name En
Pubchem Id
76318697
Smiles Canonical
CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O
Molecular Formula
C23H30O11
Molecular Weight
482.4820
Inchikey
TWCMVXMQHSVIOJ-VGYYKMHRSA-N
Inchi
InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1
Isomeric Smiles
CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O
Cas Id
95258-19-8
Ob Score
13.2187
Mol Logp
-1.5524
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
2
Drug Likeness
0.2040
Polar Surface Area
248.0000
Molecular Volume
405.0000
Alogp
-4.0000

Names

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

Name
Aglycone Of Yadanzioside D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yadanzioside D_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aglycone Of Yadanzioside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aglycone of yadanzioside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aglycone of yadanzioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aglycone of yadanzioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yadanzioside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yadanzioside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yadanzioside D_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yadanzioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yadanzioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yadanzioside d_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yadanzioside d_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aglycone of yadanzioside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
yadanzioside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
yadanzioside D_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA DAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Java Brucea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2228445
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2228445
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yadanzioside D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yadanzioside D
Role
alias
Source
HERB_v2
Preferred
No
Name
yadanzioside d
Role
alias
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

Aliases

Additional names normalized into the restored final schema.

Aglycone Of Yadanzioside DYadanzioside D_Qt鸦胆子YA DAN ZIBrucea javanicaJava BruceaCHEMBL22284452.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
95258-19-8
Herb
HBIN014871HBIN048553HBIN048554
Npass
NPC22548NPC470776
Tcmid
22847748
Tcmsp
MOL008081MOL008082
Sym Map
SMIT09409SMIT09410SMIT14186SMIT18248
Pub Chem
76318697
Tcmbank
TCMBANKIN021699TCMBANKIN038079TCMBANKIN047371TCMBANKIN052165
Etcm Ingredient
Aglycone of yadanzioside Dyadanzioside Dyadanzioside,d
Itcmdb Generated
ITX-INGREDIENT-1F3D9A73F454ITX-INGREDIENT-5F8D4F917FB4ITX-INGREDIENT-B18A4DB7AEE1ITX-INGREDIENT-C115052E2CC3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-4
In Ch I
InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1
Mol Wt
482.4820000000003
Smiles
CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O[C@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]3([H])[C@]4([C@]([H])([C@](C(=O)OC([H])([H])[H])(OC4([H])[H] )[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O5)[C@@]5([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])=C1[H][C@]1([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]3([H])[C@]4([C@]([H])([C@@](OC4([H])[H])(C(OC([H])([H])[H])=O)[C @@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(OC(C([H])([H])[H])=O)C(=O)O5)[C@@]5([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])=C1[H]
37 Flag
37
C Count
29
Mol Log P
-1.552399999999997
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
TWCMVXMQHSVIOJ-VGYYKMHRSA-N
Ob Score
13.21873813.2187381613.2197.7175067.717506437.718
Suppress
01
Tcm Name
鸦胆子
Tcm Name2
YA DAN ZI
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/yadanzioside D.mol2/TCM_database/2003_3d_all/9042.mol2/TCM_database/2007_3d_all/00748.mol2
Reference
4748660, 937, 4748
Num Hdonors
4
Tcm Name En
Brucea javanicaJava Brucea
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
7
Drug Likeness
0.204
Num Hacceptors
11
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O
Molecule Weight
482.53644.69
Num H Acceptors
16
Canonical Smiles
CC1=CC(C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O
Herb Alias Names
Yadanzioside DCHEMBL2228445
Molecular Weight
482.180644.230
Molecular Volume
405
Molecular Weight
644.62645
Molecule Formula
C23H30O11
Molecular Formula
C23H30O11C29H40O16
Molecular Formula
C23H30O11C29H40O16
Molecular Formula
C23H30O11C29H40O16
Num Rotatable Bonds
2
Link Ingredient Id
9409.0
Num Rotatable Bonds
7
Molecular Polar Surface Area
248
Fda Maximum Daily Dose (Fdamdd)
0.0030.0040.013
Quantitative Estimate Of Drug Likeness（Qed）
0.0860.204