Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9357
- Core Entity Id
- 13568
- Source Entity Count
- 1
- Preferred Name
- Acankoreoside d
- Name En
- Pubchem Id
- 52944263
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C48H76O19
- Molecular Weight
- 957.1170
- Inchikey
- YDUPASYHRRYIHO-XFMZTBRPSA-N
- Inchi
- InChI=1S/C48H76O19/c1-20(2)22-8-13-48(15-14-46(6)23(29(22)48)16-24(51)39-44(4)11-10-28(52)45(5,19-50)27(44)9-12-47(39,46)7)43(61)67-42-36(59)33(56)31(54)26(65-42)18-62-40-37(60)34(57)38(25(17-49)64-40)66-41-35(58)32(55)30(53)21(3)63-41/h19,21-42,49,51-60H,1,8-18H2,2-7H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,44-,45-,46+,47+,48-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8262
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0720
- Polar Surface Area
- 312.0000
- Molecular Volume
- 663.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acankoreoside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acankoreoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acankoreoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acankoreoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
朝鲜五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Acanthopanax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
230972-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
230972-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1269325
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1269325
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜五加CHAO XIAN WU JIAKorean Acanthopanax*230972-46-0CHEMBL1269325
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014335
Npass
NPC137414
Tcmid
74
Pub Chem
52944263
Tcmbank
TCMBANKIN038954
Etcm Ingredient
acankoreoside D
Itcmdb Generated
ITX-INGREDIENT-E7E63298F1CD
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C48H76O19/c1-20(2)22-8-13-48(15-14-46(6)23(29(22)48)16-24(51)39-44(4)11-10-28(52)45(5,19-50)27(44)9-12-47(39,46)7)43(61)67-42-36(59)33(56)31(54)26(65-42)18-62-40-37(60)34(57)38(25(17-49)64-40)66-41-35(58)32(55)30(53)21(3)63-41/h19,21-42,49,51-60H,1,8-18H2,2-7H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,44-,45-,46+,47+,48-/m0/s1
Mol Wt
957.1170000000001
37 Flag
37
C Count
49
Mol Log P
-0.8261999999999898
N Count
0
O Count
19
P Count
0
S Count
0
In Ch Ikey
YDUPASYHRRYIHO-XFMZTBRPSA-N
Tcm Name
朝鲜五加
Tcm Name2
CHAO XIAN WU JIA
Mol2 Path
/TCM_database/2007_3d_all/00074.mol2
Reference
1877
Num Hdonors
11
Tcm Name En
Korean Acanthopanax*
Num H Donors
11
Drug Likeness
0.072
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6C[C@H]([C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C=O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
Num H Acceptors
19
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC(C7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)O)C(=C)C)O)O)O)CO)O)O)O
Herb Alias Names
CHEMBL1269325230972-46-0
Molecular Weight
970.510
Molecular Volume
663
Molecular Weight
971
Molecular Formula
C49H78O19
Molecular Formula
C48H76O19
Num Rotatable Bonds
10
Num Rotatable Bonds
11
Molecular Polar Surface Area
312
Fda Maximum Daily Dose (Fdamdd)
0.743
Quantitative Estimate Of Drug Likeness（Qed）
0.075